ACCESSION: MSBNK-Eawag_Additional_Specs-ET120103
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$SPLASH: splash10-0a4i-3900000000-d8e6b467e5938b34b1b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 1.39
  69.07 C5H9+ 1 69.0699 1.06
  77.0384 C6H5+ 1 77.0386 -1.77
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0698 C6H9+ 1 81.0699 -0.82
  91.0541 C7H7+ 1 91.0542 -1.61
  93.0697 C7H9+ 1 93.0699 -1.68
  95.049 C6H7O+ 1 95.0491 -1.7
  103.054 C8H7+ 1 103.0542 -2.3
  105.0446 C6H5N2+ 1 105.0447 -1.47
  105.0697 C8H9+ 1 105.0699 -1.78
  107.049 C7H7O+ 1 107.0491 -1.79
  109.0644 C7H9O+ 1 109.0648 -3.13
  115.0539 C9H7+ 1 115.0542 -2.49
  117.0696 C9H9+ 1 117.0699 -2.28
  121.0646 C8H9O+ 1 121.0648 -1.75
  129.0696 C10H9+ 1 129.0699 -1.76
  131.0487 C9H7O+ 1 131.0491 -3.06
  131.0856 C10H11+ 1 131.0855 0.79
  132.0569 C9H8O+ 1 132.057 -0.27
  133.0645 C9H9O+ 1 133.0648 -2.04
  135.0676 C8H9NO+ 1 135.0679 -2.04
  141.0698 C11H9+ 1 141.0699 -0.47
  144.0568 C10H8O+ 1 144.057 -1.43
  145.0647 C10H9O+ 1 145.0648 -0.97
  147.081 C10H11O+ 1 147.0804 3.53
  149.0837 C9H11NO+ 1 149.0835 1.37
  155.0603 C10H7N2+ 1 155.0604 -0.74
  159.0803 C11H11O+ 1 159.0804 -1.01
  169.0758 C11H9N2+ 1 169.076 -1.33
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  67.0543 108992.4 26
  69.07 81466.1 19
  77.0384 94046.5 22
  79.0542 1128546 271
  81.0698 433629.8 104
  91.0541 367211.3 88
  93.0697 46600.1 11
  95.049 753992.1 181
  103.054 221349.6 53
  105.0446 212422.7 51
  105.0697 1345880.6 323
  107.049 4154541.2 999
  109.0644 13397.9 3
  115.0539 235371.3 56
  117.0696 114325.3 27
  121.0646 118998.3 28
  129.0696 55822.5 13
  131.0487 128359.2 30
  131.0856 92779 22
  132.0569 12890.1 3
  133.0645 883286.9 212
  135.0676 155867.3 37
  141.0698 92230.6 22
  144.0568 257563.5 61
  145.0647 309244 74
  147.081 19362.5 4
  149.0837 11172.1 2
  155.0603 75997.7 18
  159.0803 172228.5 41
  169.0758 19634.2 4
//