ACCESSION: MSBNK-LCSB-LU041706
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 90; 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 7245
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7242
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 33790445
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$SPLASH: splash10-0a4i-9200000000-7470e148eaf9bd42c093
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.34
  53.0386 C4H5+ 1 53.0386 0.68
  55.0543 C4H7+ 1 55.0542 0.81
  56.0495 C3H6N+ 1 56.0495 0.65
  57.0573 C3H7N+ 1 57.0573 -0.01
  58.0651 C3H8N+ 1 58.0651 0.4
  65.0386 C5H5+ 1 65.0386 0.17
  67.0543 C5H7+ 1 67.0542 1.17
  69.0699 C5H9+ 1 69.0699 0.27
  77.0385 C6H5+ 1 77.0386 -0.49
  78.0464 C6H6+ 1 78.0464 0.27
  79.0542 C6H7+ 1 79.0542 0.21
  81.0699 C6H9+ 1 81.0699 0.69
  91.0543 C7H7+ 1 91.0542 0.67
  93.07 C7H9+ 1 93.0699 0.94
  95.0492 C6H7O+ 1 95.0491 0.34
  103.0542 C8H7+ 1 103.0542 0.11
  105.07 C8H9+ 1 105.0699 1.05
  106.0414 C7H6O+ 1 106.0413 0.88
  107.0493 C7H7O+ 1 107.0491 1.12
  107.0852 C8H11+ 1 107.0855 -3.44
  109.065 C7H9O+ 1 109.0648 1.67
  115.0543 C9H7+ 1 115.0542 0.64
  116.0622 C9H8+ 1 116.0621 0.99
  117.07 C9H9+ 1 117.0699 0.96
  119.0494 C8H7O+ 1 119.0491 2.43
  119.0856 C9H11+ 1 119.0855 0.69
  121.0649 C8H9O+ 1 121.0648 0.5
  128.062 C10H8+ 1 128.0621 -0.07
  129.0699 C10H9+ 1 129.0699 0.43
  130.0777 C10H10+ 1 130.0777 0.22
  131.0493 C9H7O+ 1 131.0491 1.47
  132.057 C9H8O+ 1 132.057 0.44
  133.0648 C9H9O+ 1 133.0648 -0.11
  135.0806 C9H11O+ 1 135.0804 0.84
  141.0699 C11H9+ 1 141.0699 0.3
  142.0779 C11H10+ 1 142.0777 1.39
  143.0858 C11H11+ 1 143.0855 2.26
  144.057 C10H8O+ 1 144.057 0.09
  145.065 C10H9O+ 1 145.0648 1.37
  146.0728 C10H10O+ 1 146.0726 1.17
  147.0805 C10H11O+ 1 147.0804 0.35
  148.0758 C9H10NO+ 1 148.0757 0.7
  158.0727 C11H10O+ 1 158.0726 0.61
  159.0805 C11H11O+ 1 159.0804 0.24
  161.0959 C11H13O+ 1 161.0961 -1.24
  162.0913 C10H12NO+ 1 162.0913 -0.44
  163.0995 C10H13NO+ 1 163.0992 1.92
  171.0805 C12H11O+ 1 171.0804 0.42
  172.0882 C12H12O+ 1 172.0883 -0.18
  173.0963 C12H13O+ 1 173.0961 1.07
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0023 13679.4 1
  53.0386 72275.3 8
  55.0543 23952.4 2
  56.0495 89778 10
  57.0573 11274.8 1
  58.0651 8889950 999
  65.0386 95020.4 10
  67.0543 53575.9 6
  69.0699 42344 4
  77.0385 35437.9 3
  78.0464 154773.5 17
  79.0542 267706.2 30
  81.0699 204275.5 22
  91.0543 1314183.1 147
  93.07 67538.3 7
  95.0492 203385.3 22
  103.0542 43068.4 4
  105.07 62718.7 7
  106.0414 71697 8
  107.0493 121975.9 13
  107.0852 9258.8 1
  109.065 44440.8 4
  115.0543 198238.3 22
  116.0622 48779.4 5
  117.07 75610.7 8
  119.0494 16774.8 1
  119.0856 29628 3
  121.0649 1929761.2 216
  128.062 55763.8 6
  129.0699 50203.6 5
  130.0777 24070.1 2
  131.0493 56562.8 6
  132.057 141231.2 15
  133.0648 15897.2 1
  135.0806 67304 7
  141.0699 45215.6 5
  142.0779 11621 1
  143.0858 14478.9 1
  144.057 80661 9
  145.065 50961.5 5
  146.0728 24488.3 2
  147.0805 155793.9 17
  148.0758 40156.1 4
  158.0727 131576.8 14
  159.0805 62055.6 6
  161.0959 9311 1
  162.0913 66087.3 7
  163.0995 14326.3 1
  171.0805 13766.8 1
  172.0882 9353.8 1
  173.0963 39036.7 4
//