ACCESSION: MSBNK-LCSB-LU041705
RECORD_TITLE: Venlafaxine; LC-ESI-QFT; MS2; CE: 75; 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 7253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7251
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 34429473
MS$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$SPLASH: splash10-0a4i-9300000000-2035153b7129f3c97921
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.75
55.0543 C4H7+ 1 55.0542 1.29
56.0496 C3H6N+ 1 56.0495 1.4
58.0652 C3H8N+ 1 58.0651 0.54
65.0387 C5H5+ 1 65.0386 1.22
67.0543 C5H7+ 1 67.0542 0.61
69.0699 C5H9+ 1 69.0699 0.05
77.0385 C6H5+ 1 77.0386 -1.38
78.0463 C6H6+ 1 78.0464 -0.71
79.0543 C6H7+ 1 79.0542 0.5
81.0699 C6H9+ 1 81.0699 0.41
91.0543 C7H7+ 1 91.0542 0.75
93.07 C7H9+ 1 93.0699 0.94
95.0492 C6H7O+ 1 95.0491 0.34
99.0802 C6H11O+ 1 99.0804 -2.09
103.0543 C8H7+ 1 103.0542 0.77
105.0699 C8H9+ 1 105.0699 0.18
106.0414 C7H6O+ 1 106.0413 0.66
107.0492 C7H7O+ 1 107.0491 0.91
107.0855 C8H11+ 1 107.0855 -0.1
109.0649 C7H9O+ 1 109.0648 1.18
115.0543 C9H7+ 1 115.0542 0.83
116.0621 C9H8+ 1 116.0621 0.8
117.0699 C9H9+ 1 117.0699 0.43
119.0495 C8H7O+ 1 119.0491 2.68
119.0856 C9H11+ 1 119.0855 0.5
121.0649 C8H9O+ 1 121.0648 0.63
128.062 C10H8+ 1 128.0621 -0.18
129.0698 C10H9+ 1 129.0699 -0.28
130.0777 C10H10+ 1 130.0777 -0.14
131.0492 C9H7O+ 1 131.0491 0.42
132.057 C9H8O+ 1 132.057 0.56
133.0649 C9H9O+ 1 133.0648 0.69
135.0805 C9H11O+ 1 135.0804 0.5
141.0699 C11H9+ 1 141.0699 -0.13
144.0571 C10H8O+ 1 144.057 0.73
145.0647 C10H9O+ 1 145.0648 -0.31
146.0726 C10H10O+ 1 146.0726 0.02
147.0805 C10H11O+ 1 147.0804 0.56
148.0757 C9H10NO+ 1 148.0757 0.39
158.0727 C11H10O+ 1 158.0726 0.51
159.0805 C11H11O+ 1 159.0804 0.53
161.0962 C11H13O+ 1 161.0961 0.84
162.0914 C10H12NO+ 1 162.0913 0.31
163.0989 C10H13NO+ 1 163.0992 -1.55
173.0963 C12H13O+ 1 173.0961 1.07
177.115 C11H15NO+ 1 177.1148 1.04
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
53.0386 35973.3 3
55.0543 19027.8 1
56.0496 60514.8 5
58.0652 10085174 999
65.0387 25819.8 2
67.0543 45115.5 4
69.0699 68347.5 6
77.0385 13168.8 1
78.0463 33250.5 3
79.0543 233414.5 23
81.0699 210209.8 20
91.0543 828572.5 82
93.07 81339.1 8
95.0492 73706.4 7
99.0802 10183.3 1
103.0543 11853.4 1
105.0699 56079.1 5
106.0414 21603.8 2
107.0492 85928.2 8
107.0855 33226.1 3
109.0649 74736.9 7
115.0543 78197.3 7
116.0621 14865.9 1
117.0699 59440.8 5
119.0495 13496.1 1
119.0856 57042.4 5
121.0649 2265222.5 224
128.062 32281.9 3
129.0698 34351.6 3
130.0777 10528.6 1
131.0492 33472 3
132.057 125559.4 12
133.0649 19903.8 1
135.0805 118162.5 11
141.0699 35046.7 3
144.0571 75898.5 7
145.0647 39481.4 3
146.0726 11832.7 1
147.0805 482033.3 47
148.0757 24424.1 2
158.0727 158777 15
159.0805 140843.3 13
161.0962 19172.6 1
162.0914 58964.2 5
163.0989 30429.3 3
173.0963 136845.9 13
177.115 14925.8 1
//
