ACCESSION: EA019407
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 194
CH$NAME: Carbamazepine
CH$NAME: 5H-Dibenz[b,f]azepine-5-carboxamide
CH$NAME: 11-benzo[b][1]benzazepinecarboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O
CH$EXACT_MASS: 236.0950
CH$SMILES: N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS 298-46-4
CH$LINK: KEGG C06868
CH$LINK: PUBCHEM CID:2554
CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2457
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 7.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0541 1 C7H7+ 91.0542 -1.06
  116.0493 1 C8H6N+ 116.0495 -1.25
  117.0573 1 C8H7N+ 117.0573 -0.35
  151.0544 1 C12H7+ 151.0542 1.08
  152.0619 1 C12H8+ 152.0621 -1.26
  165.0697 1 C13H9+ 165.0699 -0.95
  166.0649 1 C12H8N+ 166.0651 -1.48
  166.0776 1 C13H10+ 166.0777 -0.85
  167.0729 1 C12H9N+ 167.073 -0.36
  176.0615 1 C14H8+ 176.0621 -2.91
  177.058 1 C13H7N+ 177.0573 3.67
  178.0655 1 C13H8N+ 178.0651 2.16
  179.0728 1 C13H9N+ 179.073 -1.06
  190.0653 1 C14H8N+ 190.0651 0.76
  191.0727 1 C14H9N+ 191.073 -1.26
  192.0806 1 C14H10N+ 192.0808 -0.65
  193.0884 1 C14H11N+ 193.0886 -1.14
  194.0962 1 C14H12N+ 194.0964 -1.37
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  91.0541 17538.3 26
  116.0493 19191.5 28
  117.0573 16692 25
  151.0544 5097.5 7
  152.0619 59028 89
  165.0697 167969.6 253
  166.0649 13287.8 20
  166.0776 14977.2 22
  167.0729 62148.5 93
  176.0615 12137.5 18
  177.058 14683 22
  178.0655 25545.9 38
  179.0728 356704.2 538
  190.0653 31415.4 47
  191.0727 118600.3 179
  192.0806 316710.8 478
  193.0884 661738.7 999
  194.0962 594662.6 897
