ACCESSION: MSBNK-Eawag-EA019407
RECORD_TITLE: Carbamazepine; 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 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$LINK: CHEMSPIDER 2457
CH$LINK: COMPTOX DTXSID4022731

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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0006-0900000000-63c554c485fd1d117082
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0541 C7H7+ 1 91.0542 -1.06
  116.0493 C8H6N+ 1 116.0495 -1.25
  117.0573 C8H7N+ 1 117.0573 -0.35
  151.0544 C12H7+ 1 151.0542 1.08
  152.0619 C12H8+ 1 152.0621 -1.26
  165.0697 C13H9+ 1 165.0699 -0.95
  166.0649 C12H8N+ 1 166.0651 -1.48
  166.0776 C13H10+ 1 166.0777 -0.85
  167.0729 C12H9N+ 1 167.073 -0.36
  176.0615 C14H8+ 1 176.0621 -2.91
  177.058 C13H7N+ 1 177.0573 3.67
  178.0655 C13H8N+ 1 178.0651 2.16
  179.0728 C13H9N+ 1 179.073 -1.06
  190.0653 C14H8N+ 1 190.0651 0.76
  191.0727 C14H9N+ 1 191.073 -1.26
  192.0806 C14H10N+ 1 192.0808 -0.65
  193.0884 C14H11N+ 1 193.0886 -1.14
  194.0962 C14H12N+ 1 194.0964 -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
//