MassBank Record: MSBNK-Eawag-EA091609
ACCESSION: MSBNK-Eawag-EA091609
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE: 30%; 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 916
CH$NAME: Carbamazepine-10,11-epoxide
CH$NAME: 1a,10b-Dihydro-6H-dibenz(b,f)oxiren(d)azepine-6-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N2c1ccccc1C4OC4c3ccccc23
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS
36507-30-9
CH$LINK: KEGG
C07496
CH$LINK: PUBCHEM
CID:2555
CH$LINK: INCHIKEY
ZRWWEEVEIOGMMT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2458
CH$LINK: COMPTOX
DTXSID60891456
AC$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 30 % (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$CHROMATOGRAPHY: RETENTION_TIME 6.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 275.08
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$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$SPLASH: splash10-03ei-0390000000-b77b3aa6c369fd8b0818
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
180.0808 C13H10N+ 1 180.0808 -0.03
182.0964 C13H12N+ 1 182.0964 0.02
208.0759 C14H10NO+ 1 208.0757 1.01
210.0914 C14H12NO+ 1 210.0913 0.19
236.0706 C15H10NO2+ 1 236.0706 0.02
253.0971 C15H13N2O2+ 1 253.0972 -0.02
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
180.0808 240838.3 688
182.0964 26441 75
208.0759 38361.7 109
210.0914 349467.8 999
236.0706 265155.1 757
253.0971 53438.5 152
//
system version 2.2.6-SNAPSHOT