ACCESSION: MSBNK-LCSB-LU041704
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 60; 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 7277
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7275
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 33858082
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$SPLASH: splash10-0a4i-9300000000-d403bd1e57be9e971010
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.1
  56.0495 C3H6N+ 1 56.0495 0.99
  58.0651 C3H8N+ 1 58.0651 0.01
  67.0543 C5H7+ 1 67.0542 0.72
  69.0699 C5H9+ 1 69.0699 0.16
  79.0542 C6H7+ 1 79.0542 -0.47
  81.0699 C6H9+ 1 81.0699 0.22
  91.0542 C7H7+ 1 91.0542 0
  93.0699 C7H9+ 1 93.0699 0.29
  95.0492 C6H7O+ 1 95.0491 0.5
  105.0699 C8H9+ 1 105.0699 0.47
  107.0492 C7H7O+ 1 107.0491 0.48
  107.0855 C8H11+ 1 107.0855 0.12
  109.0648 C7H9O+ 1 109.0648 -0.22
  115.0543 C9H7+ 1 115.0542 0.37
  117.0698 C9H9+ 1 117.0699 -0.41
  119.0856 C9H11+ 1 119.0855 0.75
  121.0648 C8H9O+ 1 121.0648 0.06
  129.0698 C10H9+ 1 129.0699 -0.63
  131.0491 C9H7O+ 1 131.0491 -0.16
  132.057 C9H8O+ 1 132.057 -0.02
  133.0648 C9H9O+ 1 133.0648 -0.23
  135.0804 C9H11O+ 1 135.0804 -0.41
  141.0699 C11H9+ 1 141.0699 -0.02
  144.0572 C10H8O+ 1 144.057 1.89
  145.0648 C10H9O+ 1 145.0648 -0.2
  146.0725 C10H10O+ 1 146.0726 -0.71
  147.0804 C10H11O+ 1 147.0804 0.04
  155.0854 C12H11+ 1 155.0855 -0.67
  158.0727 C11H10O+ 1 158.0726 0.32
  159.0805 C11H11O+ 1 159.0804 0.43
  161.0962 C11H13O+ 1 161.0961 0.94
  162.0915 C10H12NO+ 1 162.0913 1.25
  163.0993 C10H13NO+ 1 163.0992 0.61
  173.0961 C12H13O+ 1 173.0961 0.19
  177.115 C11H15NO+ 1 177.1148 1.22
  178.1224 C11H16NO+ 1 178.1226 -1.34
  187.1117 C13H15O+ 1 187.1117 -0.24
  215.1433 C15H19O+ 1 215.143 1.07
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  55.0542 12125 1
  56.0495 61327.3 5
  58.0651 12014204 999
  67.0543 42101.7 3
  69.0699 80881.1 6
  79.0542 161338.2 13
  81.0699 185683.5 15
  91.0542 324877.8 27
  93.0699 82339.8 6
  95.0492 17961.4 1
  105.0699 29415.6 2
  107.0492 41552 3
  107.0855 74566.8 6
  109.0648 56291.2 4
  115.0543 16194.1 1
  117.0698 24271.7 2
  119.0856 29507 2
  121.0648 2394865 199
  129.0698 15223.7 1
  131.0491 15825.1 1
  132.057 91481 7
  133.0648 16687.7 1
  135.0804 143199.5 11
  141.0699 23472.3 1
  144.0572 47458.8 3
  145.0648 28572.7 2
  146.0725 14250.7 1
  147.0804 934384.6 77
  155.0854 12824.9 1
  158.0727 91457.9 7
  159.0805 215042.3 17
  161.0962 24519.2 2
  162.0915 39649 3
  163.0993 42755 3
  173.0961 273664.7 22
  177.115 43049 3
  178.1224 15757.7 1
  187.1117 12408 1
  215.1433 33091.3 2
//