ACCESSION: MSBNK-Eawag_Additional_Specs-ET190003
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-9400000000-e0fa4c4197355be8d0fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0545 C6H7+ 1 79.0542 3.58
81.0701 C6H9+ 1 81.0699 3
91.0544 C7H7+ 1 91.0542 1.57
93.0702 C7H9+ 1 93.0699 3.04
107.0493 C7H7O+ 1 107.0491 1.86
107.0858 C8H11+ 1 107.0855 2.55
109.0651 C7H9O+ 1 109.0648 2.83
121.065 C8H9O+ 1 121.0648 1.72
132.0571 C9H8O+ 1 132.057 1.32
135.0807 C9H11O+ 1 135.0804 1.69
145.0653 C10H9O+ 1 145.0648 3.44
147.0808 C10H11O+ 1 147.0804 2.23
152.1436 C10H18N+ 1 152.1434 1.67
158.0733 C11H10O+ 1 158.0726 4.14
159.0808 C11H11O+ 1 159.0804 2.13
161.0964 C11H13O+ 1 161.0961 1.6
163.0992 C10H13NO+ 1 163.0992 0.15
173.0966 C12H13O+ 1 173.0961 2.71
178.1232 C11H16NO+ 1 178.1226 2.97
183.1173 C14H15+ 1 183.1168 2.31
187.1124 C13H15O+ 1 187.1117 3.47
215.1436 C15H19O+ 1 215.143 2.6
260.2012 C17H26NO+ 1 260.2009 1.19
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0656 95237088 999
69.0703 536912.375 5
79.0545 799955.9 8
81.0701 1053584 11
91.0544 687578.5 7
93.0702 447770.6 4
107.0493 180620.2 1
107.0858 1236181.5 12
109.0651 205570.7 2
121.065 23243900 243
132.0571 504364 5
135.0807 1195360.1 12
145.0653 209167.8 2
147.0808 11134662 116
152.1436 398027.3 4
158.0733 203011 2
159.0808 2937414.2 30
161.0964 289325.9 3
163.0992 180206 1
173.0966 4080550.8 42
177.1158 536104.875 5
178.1232 594201.6 6
183.1173 301288 3
187.1124 231968.8 2
215.1436 5378215 56
260.2012 869357.9 9
//
