O N F - Royal Society of Chemistry file3. nmr and hrms spectra . o n f. s. 9. 7klv (ohfwurqlf...

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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

O

N NNH

S10

N

O

NN H

O

S11

N

O

NN CH3

O

S12

N

O

NN O

O

S13

N

O

NN

O

CF3

S14

N

O

NN

O

Cl

S15

N

O

NN

OO

Cl Cl

S16

N

O

NN

O

Cl Cl

S17

N

O

NN

O

F Br

S18

N

O

NN S

O

CH3

O

S19

N

O

NN S

O

F

O

S20

N

O

NN S

O

Br

O

S21

N

O

NN S

O

NO2

O

S23

N

O

NN

O

S24

N

O

NN

O

F

S25

N

O

NN

O

Cl

S26

N

O

NN

O

Br

S27

O

N NNH

S28

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

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图章


z

11

1111

Diff. (ppm)0.9

DBE16.0000



Mz474.1938

Diff. (mDa)0.4

303

Formula Calculator ResultsFormulaC28 H28 Cl N3 O2


Cl

Min30000


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





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

admin

图章


z11111111

Diff. (ppm)0.8

DBE16.0000



Mz538.1653

Diff. (mDa)0.4

303

Formula Calculator ResultsFormulaC29 H29 Cl2 N3 O3


Cl

Min30000


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







admin

图章


z1111

111

Diff. (ppm)0.8

DBE16.0000



Mz508.1550

Diff. (mDa)0.4

303

Formula Calculator ResultsFormulaC28 H27 Cl2 N3 O2


Cl

Min30000


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







admin

图章


z

1111111

DBE15.0000


Mz544.1875

Diff. (mDa)0.3

Diff. (ppm)0.5

Formula Calculator ResultsFormulaC28 H28 F3 N3 O3 S



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



9/22/2015 2:37:35 PMIRM Calibration Status Success DA Method ESI+.mComment




admin

图章


z1111

111

Diff. (ppm)0.2

DBE16.0000



Mz454.2488

Diff. (mDa)0.1

303

Formula Calculator ResultsFormulaC29 H31 N3 O2


Cl

Min30000


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







admin

图章


z

1111111

Diff. (ppm)0.5

DBE16.0000



Mz472.2393

Diff. (mDa)0.2

303

Formula Calculator ResultsFormulaC29 H30 F N3 O2


F

Min30000


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






Page 1 of 1 Printed at: 11:29 AM on: 9/22/2015

admin

图章


z

1111111

Diff. (ppm)0.1

DBE16.0000



Mz488.2100

Diff. (mDa)0.1

30303

Formula Calculator ResultsFormulaC29 H30 Cl N3 O2


ONCl

Min30000

178969.3136889.39


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





Data Filename 5+.d Sample Name 5Sample Type Sample Position P1-A9


admin

图章


z11111111

Diff. (ppm)0.3

DBE16.0000



Mz532.1592

Diff. (mDa)0.2

30303

Formula Calculator ResultsFormulaC29 H30 Br N3 O2


ONBr

Min30000

89405.04237515.94


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





Data Filename 6+.d Sample Name 6Sample Type Sample Position P1-B1


admin

图章

O N F - Royal Society of Chemistry file3. nmr and hrms spectra . o n f. s. 9. 7klv (ohfwurqlf...

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