ACCESSION: MSBNK-ACES_SU-AS000160
RECORD_TITLE: Carbamazepine; LC-ESI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M+H]+
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Carbamazepine
CH$NAME: Benzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: Drug; Anticonvulsants; Cytochrome P-450 Enzyme Inducers
CH$FORMULA: C₁₅H₁₂N₂O
CH$EXACT_MASS: 236.0950
CH$SMILES: O=C(N)N1C=2C=CC=CC2C=CC=3C=CC=CC31
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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.921300
AC$CHROMATOGRAPHY: UOA_RTI 513.0300
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK NA
MS$FOCUSED_ION: PRECURSOR_M/Z NA
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-000f-0950000000-c8b6bbff2c2a1597cc91
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.05923 7135844 6
  152.06268 13486848 12
  165.06999 52259328 47
  166.07759 5648167 5
  167.07414 9893120 9
  167.08632 23203584 21
  177.07042 13154048 12
  179.07309 114843392 104
  190.06491 11261696 10
  191.07323 31656960 29
  192.08101 295772928 268
  193.08852 258460928 234
  194.09634 1096400896 994
  213.03259 6040324 5
  213.99896 5775113 5
  220.0761 20661760 19
  237.10194 1101983744 999
//