ACCESSION: MSBNK-Eawag_Additional_Specs-ET120003
RECORD_TITLE: NVE_264.1959_12.6; 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 1200
CH$NAME: NVE_264.1959_12.6
CH$NAME: N-desmethylvenlafaxine
CH$NAME: 1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C16H25NO2
CH$EXACT_MASS: 263.1885
CH$SMILES: CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3
CH$LINK: CAS
149289-30-5
CH$LINK: CHEBI
83525
CH$LINK: PUBCHEM
CID:3501942
CH$LINK: INCHIKEY
MKAFOJAJJMUXLW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2741972
CH$LINK: COMPTOX
DTXSID20881050
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 12.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 264.1957
MS$FOCUSED_ION: PRECURSOR_M/Z 264.1958
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$SPLASH: splash10-01ba-0590000000-314da1ba8c2f7e65bc27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0544 C5H7+ 1 67.0542 3.18
69.07 C5H9+ 1 69.0699 1.64
79.0543 C6H7+ 1 79.0542 1.56
81.07 C6H9+ 1 81.0699 0.9
91.054 C7H7+ 1 91.0542 -2.82
93.0696 C7H9+ 1 93.0699 -2.65
107.0854 C8H11+ 1 107.0855 -0.81
121.0647 C8H9O+ 1 121.0648 -0.84
123.0803 C8H11O+ 1 123.0804 -1.56
132.0566 C9H8O+ 1 132.057 -2.85
135.0804 C9H11O+ 1 135.0804 -0.6
138.1276 C9H16N+ 1 138.1277 -0.91
145.0648 C10H9O+ 1 145.0648 0.13
147.0804 C10H11O+ 1 147.0804 -0.62
159.0805 C11H11O+ 1 159.0804 0.31
164.1071 C10H14NO+ 1 164.107 0.61
173.0961 C12H13O+ 1 173.0961 -0.07
183.1165 C14H15+ 1 183.1168 -2
187.111 C13H15O+ 1 187.1117 -3.8
215.143 C15H19O+ 1 215.143 -0.05
246.1852 C16H24NO+ 1 246.1852 -0.21
264.1957 C16H26NO2+ 1 264.1958 -0.36
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
67.0544 22919 2
69.07 30808.6 3
79.0543 83980.8 10
81.07 121894.5 15
91.054 33740.6 4
93.0696 36612.7 4
107.0854 282208.6 34
121.0647 4394120 543
123.0803 23290 2
132.0566 22784 2
135.0804 190247.5 23
138.1276 273992.5 33
145.0648 27501.8 3
147.0804 2339157 289
159.0805 577355.1 71
164.1071 165193.3 20
173.0961 779381.2 96
183.1165 27617.8 3
187.111 33877.4 4
215.143 8082004 999
246.1852 5421984.5 670
264.1957 1296913.1 160
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