3. NMR and HRMS spectra
O
N F
S9
Electronic Supplementary Material (ESI) for RSC Advances.This journal is © The Royal Society of Chemistry 2016
Qualitative Analysis Report
z11111111
Diff. (ppm)0.4
DBE16.0000
--- End Of Report ---
CalculatedMz508.2206
Mz508.2204
Diff. (mDa)0.2
303
Formula Calculator ResultsFormulaC29 H28 F3 N3 O2
CalculatedMass507.2134
F
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
Ion
(M+H)+(M+H)+16546.87
10914.45
Formula
C29 H28 F3 N3 O2C29 H28 F3 N3 O2
508.2204509.2235530.2026
Abund16364.2114463.8122028.314829.6640861.3152101.79
m/z104.107163.1231205.1337219.1744264.2322
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:24:23 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 7.d Sample Name 7Sample Type Sample Position P1-B2
Page 1 of 1 Printed at: 2:32 PM on: 9/22/2015
Qualitative Analysis Report
z
11
1111
Diff. (ppm)0.9
DBE16.0000
--- End Of Report ---
CalculatedMz474.1943
Mz474.1938
Diff. (mDa)0.4
303
Formula Calculator ResultsFormulaC28 H28 Cl N3 O2
CalculatedMass473.1870
Cl
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
C28 H28 Cl N3 O2
Ion
(M+H)+3062.896860.73
Formula
418.2051455.1571474.1938
Abund4302.4113246.984469.473700.4271671.5316742.54
m/z147.0915163.1234179.1166217.1048417.202
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:16:59 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 2.d Sample Name 2Sample Type Sample Position P1-A6
Page 1 of 1 Printed at: 11:40 AM on: 9/22/2015
Qualitative Analysis Report
z11111111
Diff. (ppm)0.8
DBE16.0000
--- End Of Report ---
CalculatedMz538.1659
Mz538.1653
Diff. (mDa)0.4
303
Formula Calculator ResultsFormulaC29 H29 Cl2 N3 O3
CalculatedMass537.1586
Cl
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
C29 H29 Cl2 N3 O3
Ion
(M+H)+(M+H)+
8919.395846.32
Formula
C29 H29 Cl2 N3 O3418.2051538.1653540.1631
Abund5443.689516.4418063.513487.8423556.565931.01
m/z163.1247205.1339225.196264.2321417.2018
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:18:29 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 3.d Sample Name 3Sample Type Sample Position P1-A7
Page 1 of 1 Printed at: 2:19 PM on: 9/22/2015
Qualitative Analysis Report
z1111
111
Diff. (ppm)0.8
DBE16.0000
--- End Of Report ---
CalculatedMz508.1553
Mz508.1550
Diff. (mDa)0.4
303
Formula Calculator ResultsFormulaC28 H27 Cl2 N3 O2
CalculatedMass507.1480
Cl
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
C28 H27 Cl2 N3 O2
Ion
(M+H)+(M+H)+
4703.893319.7
Formula
C28 H27 Cl2 N3 O2417.2062508.155510.1526
Abund4591.3146765.627031.3413344.194688.655476.2
m/z205.1341225.1961226.1997247.1779264.233
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:30:47 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 9.d Sample Name 9Sample Type Sample Position P1-B4
Page 1 of 1 Printed at: 2:48 PM on: 9/22/2015
Qualitative Analysis Report
z
1111111
DBE15.0000
--- End Of Report ---
Mz544.1875
Diff. (mDa)0.3
Diff. (ppm)0.5
Formula Calculator ResultsFormulaC28 H28 F3 N3 O3 S
CalculatedMass543.1804
CalculatedMz544.1876
0
Max60120303053
ONFS
Min30000
60987.0332857.08
Formula Calculator Element LimitsElementCH
264.2326265.2369308.2949
Abund49710.8834749.2114895.1684987.07144089.28362742.84
m/z104.1071160.112205.1336212.1182219.1746
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 2:37:35 PMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 8.d Sample Name 8Sample Type Sample Position P1-B3
Page 1 of 1 Printed at: 2:47 PM on: 9/22/2015
Qualitative Analysis Report
z1111
111
Diff. (ppm)0.2
DBE16.0000
--- End Of Report ---
CalculatedMz454.2489
Mz454.2488
Diff. (mDa)0.1
303
Formula Calculator ResultsFormulaC29 H31 N3 O2
CalculatedMass453.2416
Cl
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
C29 H31 N3 O2
Ion
(M+H)+7505.926606.53
Formula
417.2019418.2052454.2488
Abund11165.618425.5526426.9112312.9340457.6931933.33
m/z104.107160.1118205.1327219.174264.2325
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:19:58 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 4.d Sample Name 4Sample Type Sample Position P1-A8
Page 1 of 1 Printed at: 2:28 PM on: 9/22/2015
Qualitative Analysis Report
z
1111111
Diff. (ppm)0.5
DBE16.0000
--- End Of Report ---
CalculatedMz472.2395
Mz472.2393
Diff. (mDa)0.2
303
Formula Calculator ResultsFormulaC29 H30 F N3 O2
CalculatedMass471.2322
F
Min30000
Formula Calculator Element LimitsElementCHON
Max6012030
C29 H30 F N3 O2
Ion
(M+H)+(M+H)+
9103.092900.38
Formula
C29 H30 F N3 O2418.205472.2393473.2424
Abund3484.197424.515906.13262.6549809.2611317.32
m/z102.1276163.1244179.1176217.1051417.2019
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 11:13:40 AMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 1.d Sample Name 1Sample Type Sample Position P1-A5
Page 1 of 1 Printed at: 11:29 AM on: 9/22/2015
Qualitative Analysis Report
z
1111111
Diff. (ppm)0.1
DBE16.0000
--- End Of Report ---
CalculatedMz488.2099
Mz488.2100
Diff. (mDa)0.1
30303
Formula Calculator ResultsFormulaC29 H30 Cl N3 O2
CalculatedMass487.2027
ONCl
Min30000
178969.3136889.39
Formula Calculator Element LimitsElementCH
Max60
120
264.2325265.236563.4356
Abund85433.368488.69226194.86342475.8456010.651012433.5
m/z104.1071160.1118205.1337219.1745220.1778
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 2:46:41 PMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 5+.d Sample Name 5Sample Type Sample Position P1-A9
Page 1 of 1 Printed at: 2:50 PM on: 9/22/2015
Qualitative Analysis Report
z11111111
Diff. (ppm)0.3
DBE16.0000
--- End Of Report ---
CalculatedMz532.1594
Mz532.1592
Diff. (mDa)0.2
30303
Formula Calculator ResultsFormulaC29 H30 Br N3 O2
CalculatedMass531.1521
ONBr
Min30000
89405.04237515.94
Formula Calculator Element LimitsElementCH
Max60120
205.1336219.1743264.2323
Abund166006.3981451.6662890.13453020.66139537.52130481.8
m/z102.1276104.1071118.1223150.1043152.1014
135Collision Energy
0Ionization Mode
ESI
Peak List
Column3Info.
User Spectra
Fragmentor Voltage
Column3Sample GroupAcquisition SW Version
Column46200 series TOF/6500 series Q-TOF B.05.01 (B5125.2)
9/22/2015 2:48:12 PMIRM Calibration Status Success DA Method ESI+.mComment
Instrument Name Instrument 1 User NameAcq Method SIBU.m Acquired Time
Data Filename 6+.d Sample Name 6Sample Type Sample Position P1-B1
Page 1 of 1 Printed at: 2:51 PM on: 9/22/2015