ACCESSION: EA019413
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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 -1.17
  116.0494 1 C8H6N+ 116.0495 -0.91
  117.0572 1 C8H7N+ 117.0573 -0.86
  151.054 1 C12H7+ 151.0542 -1.43
  152.0618 1 C12H8+ 152.0621 -1.59
  165.0696 1 C13H9+ 165.0699 -1.43
  166.0648 1 C12H8N+ 166.0651 -1.9
  166.0773 1 C13H10+ 166.0777 -2.36
  167.0727 1 C12H9N+ 167.073 -1.56
  167.0853 1 C13H11+ 167.0855 -1.42
  176.0618 1 C14H8+ 176.0621 -1.66
  177.0567 1 C13H7N+ 177.0573 -3.28
  177.0696 1 C14H9+ 177.0699 -1.39
  178.0648 1 C13H8N+ 178.0651 -1.83
  178.0774 1 C14H10+ 178.0777 -1.69
  179.0727 1 C13H9N+ 179.073 -1.18
  190.0649 1 C14H8N+ 190.0651 -1.35
  191.0727 1 C14H9N+ 191.073 -1.26
  192.0805 1 C14H10N+ 192.0808 -1.28
  193.0884 1 C14H11N+ 193.0886 -0.94
  194.0962 1 C14H12N+ 194.0964 -1.06
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0541 9931.1 27
  116.0494 11061.5 31
  117.0572 8383.6 23
  151.054 3027.3 8
  152.0618 26531.5 74
  165.0696 91064.4 256
  166.0648 7764.5 21
  166.0773 6860.1 19
  167.0727 27950.8 78
  167.0853 19216.8 54
  176.0618 8110.2 22
  177.0567 6373.3 17
  177.0696 9928 27
  178.0648 12167.6 34
  178.0774 8101.9 22
  179.0727 176862.2 497
  190.0649 12797.3 35
  191.0727 67330.8 189
  192.0805 165794.3 466
  193.0884 355283.8 999
  194.0962 312434.4 878
