ACCESSION: MSBNK-Eawag_Additional_Specs-ET190002
RECORD_TITLE: VEN_278.2114_12.5; LC-ESI-QFT; MS2; CE: 15-90; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Parent Substance with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1900
CH$NAME: VEN_278.2114_12.5
CH$NAME: Venlafaxine
CH$NAME: 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Reference 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
CH$LINK: COMPTOX
DTXSID6023737
AC$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 15, 30, 45, 60, 70 or 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 278.212
MS$FOCUSED_ION: PRECURSOR_M/Z 278.2115
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.7
PK$SPLASH: splash10-0a4i-9140000000-e2c800f5f39f048c545a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0702 C6H9+ 1 81.0699 3.99
107.0857 C8H11+ 1 107.0855 1.62
121.065 C8H9O+ 1 121.0648 1.48
135.0811 C9H11O+ 1 135.0804 4.88
147.0807 C10H11O+ 1 147.0804 2.03
152.1433 C10H18N+ 1 152.1434 -0.3
159.0808 C11H11O+ 1 159.0804 2.51
173.0964 C12H13O+ 1 173.0961 2.01
178.123 C11H16NO+ 1 178.1226 2.02
215.1436 C15H19O+ 1 215.143 2.5
260.2014 C17H26NO+ 1 260.2009 2
278.212 C17H28NO2+ 1 278.2115 1.78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
58.0656 99547808 999
81.0702 211431.4 2
107.0857 685400.6 6
121.065 12033987 120
135.0811 474597 4
147.0807 4776311.5 47
152.1433 417353.2 4
159.0808 1061479.2 10
173.0964 1394128.4 13
178.123 297945.8 2
215.1436 14583449 146
260.2014 25184828 252
278.212 10173082 102
//
