ACCESSION: MSBNK-Eawag_Additional_Specs-ET120102
RECORD_TITLE: NVE_250.1804_10.8; 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 Transformation product with Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1201

CH$NAME: NVE_250.1804_10.8
CH$NAME: N,O-didesmethylvenlafaxine
CH$NAME: 4-[1-(1-hydroxycyclohexyl)-2-(methylamino)ethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Reference Standard
CH$FORMULA: C₁₅H₂₃NO₂
CH$EXACT_MASS: 249.1729
CH$SMILES: CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1
CH$IUPAC: InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3
CH$LINK: CAS 135308-74-6
CH$LINK: CHEBI 83529
CH$LINK: PUBCHEM CID:3451347
CH$LINK: INCHIKEY MMSWXJSQCAEDLK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2693701
CH$LINK: COMPTOX DTXSID10891441

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 11.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 250.1802
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$SPLASH: splash10-0a4i-1900000000-2c7fcf1e0cd0e3ae7efe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0544 C5H7+ 1 67.0542 1.99
  69.07 C5H9+ 1 69.0699 2.07
  77.0387 C6H5+ 1 77.0386 0.95
  79.0542 C6H7+ 1 79.0542 0.17
  81.0698 C6H9+ 1 81.0699 -0.58
  91.0542 C7H7+ 1 91.0542 -0.84
  93.0697 C7H9+ 1 93.0699 -2.22
  95.049 C6H7O+ 1 95.0491 -1.49
  95.0854 C7H11+ 1 95.0855 -1.65
  103.0541 C8H7+ 1 103.0542 -1.23
  105.045 C6H5N2+ 1 105.0447 3
  105.0697 C8H9+ 1 105.0699 -1.3
  107.049 C7H7O+ 1 107.0491 -1.32
  109.0648 C7H9O+ 1 109.0648 0.26
  115.0538 C9H7+ 1 115.0542 -3.62
  117.0697 C9H9+ 1 117.0699 -1.34
  119.0489 C8H7O+ 1 119.0491 -2.19
  121.0647 C8H9O+ 1 121.0648 -0.92
  129.0693 C10H9+ 1 129.0699 -4.47
  131.0493 C9H7O+ 1 131.0491 0.91
  131.0855 C10H11+ 1 131.0855 0.02
  132.057 C9H8O+ 1 132.057 0.26
  133.0646 C9H9O+ 1 133.0648 -1.59
  135.0677 C8H9NO+ 1 135.0679 -1.45
  141.0695 C11H9+ 1 141.0699 -2.74
  144.0567 C10H8O+ 1 144.057 -1.85
  145.0646 C10H9O+ 1 145.0648 -1.53
  147.0801 C10H11O+ 1 147.0804 -2.53
  149.0832 C9H11NO+ 1 149.0835 -2.12
  150.0913 C9H12NO+ 1 150.0913 -0.47
  155.0601 C10H7N2+ 1 155.0604 -1.71
  159.0802 C11H11O+ 1 159.0804 -1.33
  169.076 C11H9N2+ 1 169.076 -0.38
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0544 83306.7 18
  69.07 151138.7 32
  77.0387 40619.7 8
  79.0542 691703.9 149
  81.0698 556491.2 120
  91.0542 297318.2 64
  93.0697 21394.2 4
  95.049 299952.3 64
  95.0854 36430.5 7
  103.0541 78692 17
  105.045 63785.8 13
  105.0697 1026420.5 222
  107.049 4613464 999
  109.0648 10920.7 2
  115.0538 101135.9 21
  117.0697 93258.3 20
  119.0489 47370.1 10
  121.0647 188576.3 40
  129.0693 13911.7 3
  131.0493 110614.4 23
  131.0855 153533 33
  132.057 14865.4 3
  133.0646 2059831.9 446
  135.0677 177571.1 38
  141.0695 94281.6 20
  144.0567 204019.8 44
  145.0646 475884 103
  147.0801 55442.3 12
  149.0832 47674.1 10
  150.0913 34285.8 7
  155.0601 42707.2 9
  159.0802 450783.1 97
  169.076 37983.1 8
//