ACCESSION: MSBNK-Eawag-EA270105
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2701

CH$NAME: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine
CH$NAME: (5S,6S)-5,6-bis(oxidanyl)-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₄N₂O₃
CH$EXACT_MASS: 270.1004
CH$SMILES: c12[C@@H]([C@@H](O)c3c(N(C(N)=O)c2cccc1)cccc3)O
CH$IUPAC: InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1
CH$LINK: CAS 58955-93-4
CH$LINK: PUBCHEM CID:114725
CH$LINK: INCHIKEY PRGQOPPDPVELEG-KBPBESRZSA-N
CH$LINK: CHEMSPIDER 102714
CH$LINK: COMPTOX DTXSID10891461

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.1079
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1077
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-0910000000-5a8824ed936b14eb2418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.07 C13H9+ 1 165.0699 0.44
  167.0731 C12H9N+ 1 167.073 0.77
  179.0733 C13H9N+ 1 179.073 1.73
  180.0809 C13H10N+ 1 180.0808 0.63
  181.0887 C13H11N+ 1 181.0886 0.66
  182.0964 C13H12N+ 1 182.0964 -0.09
  192.0808 C14H10N+ 1 192.0808 0.18
  193.0888 C14H11N+ 1 193.0886 0.93
  208.0761 C14H10NO+ 1 208.0757 1.73
  209.0838 C14H11NO+ 1 209.0835 1.22
  210.0914 C14H12NO+ 1 210.0913 0.24
  253.1062 C11H15N3O4+ 1 253.1057 1.87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.07 61582.2 7
  167.0731 207188.7 25
  179.0733 19864.2 2
  180.0809 8145523 999
  181.0887 301018.3 36
  182.0964 2686040.4 329
  192.0808 52332.3 6
  193.0888 46685.1 5
  208.0761 54256.6 6
  209.0838 9984 1
  210.0914 1218204.1 149
  253.1062 59705.2 7
//