MassBank Record: EA270113



 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA270113
RECORD_TITLE: 10,11-trans-Dihydroxy-10,11-dihydrocarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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$LINK: CHEMSPIDER 102714
AC$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 90 % (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$SPLASH: splash10-001i-0900000000-698fb78341b98e4babb5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 117.0573 C8H7N+ 1 117.0573 -0.09 128.0496 C9H6N+ 1 128.0495 0.82 151.0543 C12H7+ 1 151.0542 0.55 152.062 C12H8+ 1 152.0621 -0.08 153.0699 C12H9+ 1 153.0699 0.09 154.0651 C11H8N+ 1 154.0651 -0.43 165.0699 C13H9+ 1 165.0699 0.14 167.0729 C12H9N+ 1 167.073 -0.12 169.0648 C12H9O+ 1 169.0648 -0.01 178.0652 C13H8N+ 1 178.0651 0.19 179.0729 C13H9N+ 1 179.073 0 180.0808 C13H10N+ 1 180.0808 -0.09 181.0885 C13H11N+ 1 181.0886 -0.72 182.0964 C13H12N+ 1 182.0964 -0.36 191.0729 C14H9N+ 1 191.073 -0.16 192.0807 C14H10N+ 1 192.0808 -0.13 193.0885 C14H11N+ 1 193.0886 -0.31 195.068 C13H9NO+ 1 195.0679 0.9 208.0759 C14H10NO+ 1 208.0757 0.86 210.0915 C14H12NO+ 1 210.0913 0.66 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 117.0573 7890.7 1 128.0496 6765.1 1 151.0543 7613.6 1 152.062 101317.2 24 153.0699 34329.9 8 154.0651 12474.7 3 165.0699 77806.8 18 167.0729 573983.6 139 169.0648 4514.5 1 178.0652 32045.3 7 179.0729 155694 37 180.0808 4109436.7 999 181.0885 30523.9 7 182.0964 234910.9 57 191.0729 13352.6 3 192.0807 18421 4 193.0885 66869.6 16 195.068 6006.2 1 208.0759 8241.1 2 210.0915 11408 2 //