ACCESSION: MSBNK-LCSB-LU041702
RECORD_TITLE: Venlafaxine; 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 417
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7276
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7274
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Venlafaxine
CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₇NO₂
CH$EXACT_MASS: 277.2042
CH$SMILES: COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
CH$LINK: CAS 93413-46-8
CH$LINK: CHEBI 9943
CH$LINK: KEGG C07187
CH$LINK: PUBCHEM CID:5656
CH$LINK: INCHIKEY PNVNVHUZROJLTJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5454

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 13.882 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36840753
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$SPLASH: splash10-0a4i-9110000000-64e5ae5468163f389dd4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 0.45
  58.0651 C3H8N+ 1 58.0651 -0.12
  81.0699 C6H9+ 1 81.0699 0.31
  107.0854 C8H11+ 1 107.0855 -1.24
  121.0648 C8H9O+ 1 121.0648 -0.07
  135.0805 C9H11O+ 1 135.0804 0.61
  147.0804 C10H11O+ 1 147.0804 -0.17
  152.1433 C10H18N+ 1 152.1434 -0.41
  159.0805 C11H11O+ 1 159.0804 0.63
  173.096 C12H13O+ 1 173.0961 -0.25
  178.1225 C11H16NO+ 1 178.1226 -0.74
  215.1431 C15H19O+ 1 215.143 0.15
  260.2009 C17H26NO+ 1 260.2009 -0.08
  278.2115 C17H28NO2+ 1 278.2115 0.05
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0495 20217.8 1
  58.0651 13567234 999
  81.0699 22219.6 1
  107.0854 43837.1 3
  121.0648 1001128.4 73
  135.0805 29647.3 2
  147.0804 354003.6 26
  152.1433 31906.3 2
  159.0805 113641 8
  173.096 108509.2 7
  178.1225 22422.6 1
  215.1431 1038616.9 76
  260.2009 1439549.8 105
  278.2115 514358.4 37
//