ACCESSION: MSBNK-LCSB-LU110303
RECORD_TITLE: SR125047; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1103
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8342
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8340
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SR125047
CH$NAME: 1-[(2Z)-3-(2-Chloro-3'-methoxybiphenyl-4-yl)prop-2-en-1-yl]azepane
CH$NAME: 1-[(Z)-3-[3-chloro-4-(3-methoxyphenyl)phenyl]prop-2-enyl]azepane
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H26ClNO
CH$EXACT_MASS: 355.1703
CH$SMILES: COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1
CH$IUPAC: InChI=1S/C22H26ClNO/c1-25-20-10-6-9-19(17-20)21-12-11-18(16-22(21)23)8-7-15-24-13-4-2-3-5-14-24/h6-12,16-17H,2-5,13-15H2,1H3/b8-7-
CH$LINK: PUBCHEM
CID:9798769
CH$LINK: INCHIKEY
ZDPINFKDQWCRTF-FPLPWBNLSA-N
CH$LINK: CHEMSPIDER
7974535
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 356.1776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31574164.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-00di-0090000000-56fe364e8ed36e32db6b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
98.0964 C6H12N+ 1 98.0964 -0.02
100.112 C6H14N+ 1 100.1121 -0.41
149.0154 C9H6Cl+ 1 149.0153 0.72
165.0699 C13H9+ 1 165.0699 -0.01
166.0778 C13H10+ 1 166.0777 0.56
178.0776 C14H10+ 1 178.0777 -0.57
179.0855 C14H11+ 1 179.0855 -0.38
181.0648 C13H9O+ 2 181.0648 -0.12
189.0469 C12H10Cl+ 1 189.0466 1.72
189.0698 C15H9+ 1 189.0699 -0.33
190.0778 C15H10+ 1 190.0777 0.41
191.0855 C15H11+ 1 191.0855 -0.36
192.0933 C15H12+ 1 192.0934 -0.5
193.1013 C15H13+ 1 193.1012 0.64
194.0727 C14H10O+ 2 194.0726 0.39
194.109 C15H14+ 1 194.109 0.19
195.0805 C14H11O+ 2 195.0804 0.34
199.031 C13H8Cl+ 1 199.0309 0.64
201.0467 C13H10Cl+ 1 201.0466 0.92
203.0853 C16H11+ 1 203.0855 -0.95
204.0936 C16H12+ 1 204.0934 1.4
205.0646 C15H9O+ 2 205.0648 -0.92
205.1013 C16H13+ 1 205.1012 0.38
206.0727 C15H10O+ 2 206.0726 0.44
207.0804 C15H11O+ 2 207.0804 0.02
212.0388 C14H9Cl+ 1 212.0387 0.21
214.018 C13H7ClO+ 1 214.018 -0.06
214.0546 C14H11Cl+ 1 214.0544 1.04
215.0262 C13H8ClO+ 1 215.0258 1.88
216.0339 C13H9ClO+ 1 216.0336 0.98
217.0409 C13H10ClO+ 1 217.0415 -2.72
221.0962 C16H13O+ 2 221.0961 0.72
222.1038 C16H14O+ 2 222.1039 -0.36
225.0464 C15H10Cl+ 1 225.0466 -0.77
226.0543 C15H11Cl+ 1 226.0544 -0.27
227.0257 C14H8ClO+ 1 227.0258 -0.54
227.062 C15H12Cl+ 1 227.0622 -0.98
228.0342 C14H9ClO+ 1 228.0336 2.5
229.0415 C14H10ClO+ 1 229.0415 -0.02
229.0776 C15H14Cl+ 1 229.0779 -0.92
239.062 C16H12Cl+ 1 239.0622 -0.78
241.0413 C15H10ClO+ 1 241.0415 -0.5
242.0492 C15H11ClO+ 1 242.0493 -0.47
255.058 C16H12ClO+ 1 255.0571 3.47
257.0727 C16H14ClO+ 1 257.0728 -0.43
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
98.0964 340203.7 22
100.112 37739.8 2
149.0154 17409.2 1
165.0699 69983.5 4
166.0778 29641 1
178.0776 129757.2 8
179.0855 200435.7 13
181.0648 21981.1 1
189.0469 37270.9 2
189.0698 31089.5 2
190.0778 118680.1 7
191.0855 265923.2 17
192.0933 225494.6 15
193.1013 367367.3 24
194.0727 199574.3 13
194.109 564220.2 37
195.0805 17627.9 1
199.031 73350.6 4
201.0467 145256.3 9
203.0853 69148.1 4
204.0936 50622.2 3
205.0646 21365.8 1
205.1013 33520.9 2
206.0727 237957 15
207.0804 1354684.5 90
212.0388 18842.1 1
214.018 19286.6 1
214.0546 30252.6 2
215.0262 38882.3 2
216.0339 24923.3 1
217.0409 36136 2
221.0962 1693011.5 113
222.1038 14912713 999
225.0464 203218.5 13
226.0543 96938.9 6
227.0257 57747.1 3
227.062 62217.9 4
228.0342 19928.1 1
229.0415 1882516.4 126
229.0776 598177.4 40
239.062 30997.7 2
241.0413 17365.5 1
242.0492 1628394.2 109
255.058 28927 1
257.0727 1417133.4 94
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