ACCESSION: MSBNK-Eawag-EA270110
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-001i-0940000000-51acaa81d85d4755d122
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0701 C13H9+ 1 165.0699 1.41
  167.0724 C12H9N+ 1 167.073 -3.18
  180.0808 C13H10N+ 1 180.0808 0.02
  181.0886 C13H11N+ 1 181.0886 0.11
  182.0964 C13H12N+ 1 182.0964 -0.09
  192.0808 C14H10N+ 1 192.0808 0.02
  193.0884 C14H11N+ 1 193.0886 -0.88
  208.0757 C14H10NO+ 1 208.0757 0.24
  210.0914 C14H12NO+ 1 210.0913 0.19
  236.0706 C15H10NO2+ 1 236.0706 -0.02
  253.0977 C15H13N2O2+ 1 253.0972 2.04
  254.0813 C15H12NO3+ 1 254.0812 0.36
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  165.0701 7740.7 1
  167.0724 7638.3 1
  180.0808 4454945.9 999
  181.0886 156526.3 35
  182.0964 1092423.5 244
  192.0808 30158.1 6
  193.0884 5587.7 1
  208.0757 165834.6 37
  210.0914 2521457.3 565
  236.0706 253341 56
  253.0977 6676 1
  254.0813 106827.1 23
//