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MassBank Record: MSBNK-Eawag-EA091607

Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EA091607
RECORD_TITLE: Carbamazepine-10,11-epoxide; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 6.3 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$SPLASH: splash10-001i-0900000000-c63c11ed10e957dca130
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0621 C12H8+ 1 152.0621 0.25
  153.0702 C12H9+ 1 153.0699 1.92
  165.0701 C13H9+ 1 165.0699 1.17
  167.0732 C12H9N+ 1 167.073 1.49
  179.0729 C13H9N+ 1 179.073 -0.34
  180.081 C13H10N+ 1 180.0808 1.02
  181.0889 C13H11N+ 1 181.0886 1.43
  182.0966 C13H12N+ 1 182.0964 0.85
  193.0892 C14H11N+ 1 193.0886 3.21
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  152.0621 21437.1 22
  153.0702 6043 6
  165.0701 19529.7 20
  167.0732 130915.2 140
  179.0729 33006.6 35
  180.081 932234.8 999
  181.0889 6741.3 7
  182.0966 67773.9 72
  193.0892 16157.4 17
//

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