ACCESSION: MSBNK-BAFG-CSL2311108176
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3ccc(O)cc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-7-8-12(18)9-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-67-6
CH$LINK: INCHIKEY QQCFBZCATDIWTH-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.917 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0159-0900000000-4ba4d27be873bdfa0957
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  77.0417 5.7 28
  89.0396 7.1 35
  90.0469 6.9 34
  91.0545 2.3 11
  104.0499 2.1 10
  115.0537 21.4 108
  116.05 3.5 17
  117.0569 8.8 44
  127.0544 8.3 42
  128.0512 7.6 38
  139.0541 24.8 125
  140.0553 19.7 99
  141.0677 5.5 27
  151.0536 13.6 68
  152.0618 60.9 308
  153.0694 25.5 129
  154.0656 11.2 56
  163.0537 7 35
  164.0615 13 65
  165.0697 38.2 193
  166.0652 70.1 355
  167.0731 197.1 999
  168.0557 2.1 10
  177.0564 6.1 30
  178.0649 22.1 112
  179.0724 15.7 79
  180.081 146.1 740
  181.0871 45.5 230
  182.0646 2.5 12
  182.0961 8.9 45
  183.0676 6.7 33
  189.057 2.5 12
  190.0651 25.5 129
  191.0726 25.1 127
  192.08 9 45
  193.0874 5.6 28
  194.0622 2.8 14
  195.0675 14.3 72
  206.0594 5.7 28
  207.0676 17.6 89
  208.0753 29 146
  209.0832 30.4 154
  210.091 6.3 31
//
