ACCESSION: MSBNK-LCSB-LU110301
RECORD_TITLE: SR125047; LC-ESI-QFT; MS2; CE: 15; 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 8356
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8354
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 31712556.5
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$SPLASH: splash10-0a4i-0039000000-3200ad05fc0b6213712b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0965 C6H12N+ 1 98.0964 0.37
  100.112 C6H14N+ 1 100.1121 -0.94
  221.096 C16H13O+ 2 221.0961 -0.6
  222.1039 C16H14O+ 2 222.1039 -0.09
  229.0413 C14H10ClO+ 1 229.0415 -0.95
  229.0778 C15H14Cl+ 1 229.0779 -0.06
  257.0728 C16H14ClO+ 1 257.0728 0.16
  356.1776 C22H27ClNO+ 1 356.1776 0.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  98.0965 225359.4 14
  100.112 18923.9 1
  221.096 50960.7 3
  222.1039 240348.6 15
  229.0413 44607.1 2
  229.0778 45967.2 2
  257.0728 5308586 337
  356.1776 15729660 999
//