ACCESSION: MSBNK-LCSB-LU041703
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 45; 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 7292
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7289
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 43375612
MS$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$SPLASH: splash10-0a4i-9200000000-8b2e420e21d3f6587fb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.58
58.0651 C3H8N+ 1 58.0651 -0.12
67.0541 C5H7+ 1 67.0542 -1.33
69.0698 C5H9+ 1 69.0699 -0.61
79.0542 C6H7+ 1 79.0542 -0.66
81.0699 C6H9+ 1 81.0699 0.22
91.0542 C7H7+ 1 91.0542 -0.25
93.0699 C7H9+ 1 93.0699 0.37
107.0491 C7H7O+ 1 107.0491 0.05
107.0856 C8H11+ 1 107.0855 0.4
109.0647 C7H9O+ 1 109.0648 -0.64
121.0648 C8H9O+ 1 121.0648 0
132.0572 C9H8O+ 1 132.057 1.48
135.0804 C9H11O+ 1 135.0804 0.05
147.0804 C10H11O+ 1 147.0804 -0.17
152.1434 C10H18N+ 1 152.1434 0.19
158.0727 C11H10O+ 1 158.0726 0.51
159.0805 C11H11O+ 1 159.0804 0.24
161.0964 C11H13O+ 1 161.0961 1.7
163.0989 C10H13NO+ 1 163.0992 -1.73
173.0961 C12H13O+ 1 173.0961 0.1
177.1146 C11H15NO+ 1 177.1148 -0.94
178.1224 C11H16NO+ 1 178.1226 -1.17
183.1165 C14H15+ 1 183.1168 -2.04
187.1116 C13H15O+ 1 187.1117 -0.64
215.143 C15H19O+ 1 215.143 -0.07
260.2007 C17H26NO+ 1 260.2009 -0.9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
56.0495 30646.7 2
58.0651 13549169 999
67.0541 18918.1 1
69.0698 56251 4
79.0542 69217.5 5
81.0699 98438.2 7
91.0542 54120 3
93.0699 43721.1 3
107.0491 13671.4 1
107.0856 108531.2 8
109.0647 15617.3 1
121.0648 2006428.5 147
132.0572 29422.9 2
135.0804 112285.4 8
147.0804 1012716.1 74
152.1434 29464.9 2
158.0727 14707 1
159.0805 263789.8 19
161.0964 25165.4 1
163.0989 15125 1
173.0961 349005.5 25
177.1146 37062.3 2
178.1224 38737.8 2
183.1165 15734 1
187.1116 18650.7 1
215.143 354482.9 26
260.2007 58925 4
//
