ACCESSION: MSBNK-Eawag-EA019413
RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0006-0900000000-1df850c9bb30bdd7c2e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.17
116.0494 C8H6N+ 1 116.0495 -0.91
117.0572 C8H7N+ 1 117.0573 -0.86
151.054 C12H7+ 1 151.0542 -1.43
152.0618 C12H8+ 1 152.0621 -1.59
165.0696 C13H9+ 1 165.0699 -1.43
166.0648 C12H8N+ 1 166.0651 -1.9
166.0773 C13H10+ 1 166.0777 -2.36
167.0727 C12H9N+ 1 167.073 -1.56
167.0853 C13H11+ 1 167.0855 -1.42
176.0618 C14H8+ 1 176.0621 -1.66
177.0567 C13H7N+ 1 177.0573 -3.28
177.0696 C14H9+ 1 177.0699 -1.39
178.0648 C13H8N+ 1 178.0651 -1.83
178.0774 C14H10+ 1 178.0777 -1.69
179.0727 C13H9N+ 1 179.073 -1.18
190.0649 C14H8N+ 1 190.0651 -1.35
191.0727 C14H9N+ 1 191.073 -1.26
192.0805 C14H10N+ 1 192.0808 -1.28
193.0884 C14H11N+ 1 193.0886 -0.94
194.0962 C14H12N+ 1 194.0964 -1.06
PK$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
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