ACCESSION: MSBNK-LCSB-LU110302
RECORD_TITLE: SR125047; LC-ESI-QFT; MS2; CE: 30; 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 8359
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8357
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 27509075.46875
MS$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$SPLASH: splash10-0ab9-0090000000-9ddae9c9931e7fcd222c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0179 C3H3O+ 2 55.0178 0.68
98.0964 C6H12N+ 1 98.0964 -0.33
100.1119 C6H14N+ 1 100.1121 -1.78
165.0704 C13H9+ 1 165.0699 2.94
178.0774 C14H10+ 1 178.0777 -1.94
191.0854 C15H11+ 1 191.0855 -0.76
192.0932 C15H12+ 1 192.0934 -0.97
193.1013 C15H13+ 1 193.1012 0.48
194.1089 C15H14+ 1 194.109 -0.28
201.0467 C13H10Cl+ 1 201.0466 0.69
204.0934 C16H12+ 1 204.0934 0.35
206.0728 C15H10O+ 2 206.0726 0.96
215.026 C13H8ClO+ 1 215.0258 0.68
221.0962 C16H13O+ 2 221.0961 0.51
222.1038 C16H14O+ 2 222.1039 -0.5
225.0464 C15H10Cl+ 1 225.0466 -0.5
226.0542 C15H11Cl+ 1 226.0544 -0.88
227.0619 C15H12Cl+ 1 227.0622 -1.45
229.0415 C14H10ClO+ 1 229.0415 0.11
229.0776 C15H14Cl+ 1 229.0779 -0.92
239.062 C16H12Cl+ 1 239.0622 -1.03
242.0491 C15H11ClO+ 1 242.0493 -0.73
255.0565 C16H12ClO+ 1 255.0571 -2.45
255.9709 C17HClO+ 1 255.971 -0.64
257.0726 C16H14ClO+ 1 257.0728 -0.79
267.0674 C19H9NO+ 1 267.0679 -1.84
356.1773 C22H27ClNO+ 1 356.1776 -0.76
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
55.0179 13684.7 1
98.0964 470402.8 42
100.1119 51582.4 4
165.0704 12359.2 1
178.0774 32513.2 2
191.0854 12679.2 1
192.0932 17762.7 1
193.1013 108887 9
194.1089 119279.6 10
201.0467 27947.2 2
204.0934 15891.1 1
206.0728 26854.8 2
215.026 14749.8 1
221.0962 847627.4 76
222.1038 8642301 776
225.0464 58109.9 5
226.0542 22988.5 2
227.0619 18160.2 1
229.0415 1249154.9 112
229.0776 1088638.1 97
239.062 13903.4 1
242.0491 656102.6 58
255.0565 23944 2
255.9709 13928.6 1
257.0726 11112599 999
267.0674 13459 1
356.1773 462140.9 41
//
