ACCESSION: MSBNK-Eawag_Additional_Specs-ET190005
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$SPLASH: splash10-0a4i-9500000000-998e2271dd7ac0572d54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0545 C5H7+ 1 67.0542 4.08
  69.0702 C5H9+ 1 69.0699 4.39
  77.0389 C6H5+ 1 77.0386 4.07
  78.0466 C6H6+ 1 78.0464 2.67
  79.0545 C6H7+ 1 79.0542 3.33
  81.0701 C6H9+ 1 81.0699 3
  91.0544 C7H7+ 1 91.0542 1.9
  93.0701 C7H9+ 1 93.0699 2.72
  95.0493 C6H7O+ 1 95.0491 1.78
  105.0702 C8H9+ 1 105.0699 2.89
  107.0493 C7H7O+ 1 107.0491 1.76
  107.0858 C8H11+ 1 107.0855 3.02
  109.065 C7H9O+ 1 109.0648 2.19
  115.0544 C9H7+ 1 115.0542 1.77
  117.0701 C9H9+ 1 117.0699 1.91
  119.0495 C8H7O+ 1 119.0491 3.01
  119.0604 C7H7N2+ 1 119.0604 0.46
  119.0859 C9H11+ 1 119.0855 3.55
  121.065 C8H9O+ 1 121.0648 1.64
  128.0623 C10H8+ 1 128.0621 2.1
  129.07 C10H9+ 1 129.0699 0.57
  132.0573 C9H8O+ 1 132.057 2.22
  133.0648 C9H9O+ 1 133.0648 0.14
  135.0808 C9H11O+ 1 135.0804 2.51
  141.0703 C11H9+ 1 141.0699 3.21
  144.0573 C10H8O+ 1 144.057 2.18
  145.0653 C10H9O+ 1 145.0648 3.3
  146.0728 C10H10O+ 1 146.0726 1.39
  147.0808 C10H11O+ 1 147.0804 2.23
  148.0758 C9H10NO+ 1 148.0757 1.01
  158.0729 C11H10O+ 1 158.0726 2.11
  159.0807 C11H11O+ 1 159.0804 1.69
  160.0883 C11H12O+ 1 160.0883 -0.04
  161.0963 C11H13O+ 1 161.0961 1.23
  162.0918 C10H12NO+ 1 162.0913 2.96
  163.0995 C10H13NO+ 1 163.0992 1.93
  172.0882 C12H12O+ 1 172.0883 -0.1
  173.0965 C12H13O+ 1 173.0961 2.36
  177.1151 C11H15NO+ 1 177.1148 1.61
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  58.0656 75793904 999
  65.0391 355560.0313 4
  67.0545 437331.2 5
  69.0702 592803.3 7
  77.0389 268463.8 3
  78.0466 487153.5 6
  79.0545 2566587.5 33
  81.0701 2224987.5 29
  91.0544 9761797 128
  93.0701 915301.4 12
  95.0493 1405808.6 18
  105.0447 378780.1563 4
  105.0702 682793.2 8
  106.0415 272171.8125 3
  107.0493 1087224.1 14
  107.0858 404696.6 5
  109.065 1226784.5 16
  115.0544 861379.2 11
  117.0701 881284.5 11
  119.0495 94281.9 1
  119.0604 327083.9 4
  119.0859 536372.6 7
  121.065 26644000 351
  128.0623 370528.1 4
  129.07 478457.2 6
  131.0494 429444.7188 5
  132.0573 1588738.5 20
  133.0648 208231.4 2
  135.0808 1331740.1 17
  141.0703 490052.3 6
  144.0573 851403.7 11
  145.0653 461005.3 6
  146.0728 181072.2 2
  147.0808 5655178.5 74
  148.0758 354003.4 4
  158.0729 2021023 26
  159.0807 1908432.2 25
  160.0883 93244 1
  161.0963 244463.9 3
  162.0918 872449.1 11
  163.0995 534038.9 7
  172.0882 88634.2 1
  173.0965 1716294.9 22
  177.1151 215195.7 2
//