ACCESSION: MSBNK-Eawag_Additional_Specs-ET120005
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$SPLASH: splash10-00di-1900000000-77f74756a387359f288b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 1.9
  67.0545 C5H7+ 1 67.0542 4.67
  69.07 C5H9+ 1 69.0699 2.51
  78.0465 C6H6+ 1 78.0464 1.13
  79.0543 C6H7+ 1 79.0542 1.05
  81.0699 C6H9+ 1 81.0699 0.66
  83.0856 C6H11+ 1 83.0855 1.36
  91.0542 C7H7+ 1 91.0542 -0.18
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0493 C6H7O+ 1 95.0491 1.56
  105.0448 C6H5N2+ 1 105.0447 0.81
  105.0701 C8H9+ 1 105.0699 1.74
  106.0411 C7H6O+ 1 106.0413 -1.76
  107.0492 C7H7O+ 1 107.0491 0.74
  107.0854 C8H11+ 1 107.0855 -0.81
  109.0648 C7H9O+ 1 109.0648 -0.1
  115.0543 C9H7+ 1 115.0542 0.46
  116.062 C9H8+ 1 116.0621 -0.79
  117.0696 C9H9+ 1 117.0699 -1.94
  119.0489 C8H7O+ 1 119.0491 -2.45
  119.0605 C7H7N2+ 1 119.0604 0.8
  119.0853 C9H11+ 1 119.0855 -1.9
  121.0647 C8H9O+ 1 121.0648 -0.84
  123.081 C8H11O+ 1 123.0804 4.62
  128.0618 C10H8+ 1 128.0621 -1.97
  129.07 C10H9+ 1 129.0699 0.72
  131.0492 C9H7O+ 1 131.0491 0.3
  132.0569 C9H8O+ 1 132.057 -0.43
  133.065 C9H9O+ 1 133.0648 1.27
  135.0804 C9H11O+ 1 135.0804 -0.31
  138.1276 C9H16N+ 1 138.1277 -0.91
  141.0698 C11H9+ 1 141.0699 -0.83
  143.0849 C11H11+ 1 143.0855 -4.38
  144.0569 C10H8O+ 1 144.057 -0.6
  145.0651 C10H9O+ 1 145.0648 2.13
  146.0729 C10H10O+ 1 146.0726 1.74
  147.0804 C10H11O+ 1 147.0804 -0.35
  148.0755 C9H10NO+ 1 148.0757 -1.56
  149.0833 C9H11NO+ 1 149.0835 -1.51
  155.0853 C12H11+ 1 155.0855 -1.66
  158.0725 C11H10O+ 1 158.0726 -0.86
  159.0805 C11H11O+ 1 159.0804 0.12
  160.0885 C11H12O+ 1 160.0883 1.4
  161.0962 C11H13O+ 1 161.0961 0.49
  163.0992 C10H13NO+ 1 163.0992 0.33
  164.1066 C10H14NO+ 1 164.107 -2.26
  172.0878 C12H12O+ 1 172.0883 -2.77
  173.096 C12H13O+ 1 173.0961 -0.3
  183.1168 C14H15+ 1 183.1168 -0.26
  187.1126 C13H15O+ 1 187.1117 4.75
  215.1427 C15H19O+ 1 215.143 -1.77
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  65.0387 32750.5 3
  67.0545 158293.7 15
  69.07 373239.2 37
  78.0465 45620.8 4
  79.0543 718296.7 71
  81.0699 959961.8 95
  83.0856 39267.2 3
  91.0542 1625742 162
  93.0699 384663.8 38
  95.0493 141565.7 14
  105.0448 20278.7 2
  105.0701 103356.1 10
  106.0411 25166.7 2
  107.0492 227113.2 22
  107.0854 325257 32
  109.0648 361420.8 36
  115.0543 177675.8 17
  116.062 23469.1 2
  117.0696 176299.4 17
  119.0489 33861.5 3
  119.0605 92388.8 9
  119.0853 217467.6 21
  121.0647 10015476 999
  123.081 33146.5 3
  128.0618 35419.7 3
  129.07 95564.6 9
  131.0492 102539.4 10
  132.0569 551358.4 54
  133.065 86571 8
  135.0804 656422.5 65
  138.1276 82643.8 8
  141.0698 120803 12
  143.0849 22028.7 2
  144.0569 218879.3 21
  145.0651 166304.3 16
  146.0729 32155.9 3
  147.0804 4599347.5 458
  148.0755 75017 7
  149.0833 323570.6 32
  155.0853 71698.9 7
  158.0725 426162.8 42
  159.0805 1329279.6 132
  160.0885 35427.3 3
  161.0962 198163.1 19
  163.0992 103592.5 10
  164.1066 202908.4 20
  172.0878 41304.4 4
  173.096 1646147.1 164
  183.1168 40919.7 4
  187.1126 37367 3
  215.1427 217301.4 21
//