ACCESSION: MSBNK-BAFG-CSL2311106390
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 70 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$NAME: 2-Hydroxycarbamazepine
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: NC(=O)N1c2ccccc2C=Cc3cc(O)ccc13
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19)
CH$LINK: CAS 68011-66-5
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.476 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$SPLASH: splash10-0159-0900000000-1475ae11fac1e26d1790
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  65.042 1.3 14
  77.0409 10.4 115
  78.0483 1.8 19
  88.0312 0.9 9
  89.0405 11.4 126
  90.0478 5.4 59
  91.0555 1.4 15
  101.0385 2.8 31
  102.0457 1.5 16
  103.0546 0.9 9
  104.0504 2.4 26
  105.0333 1 11
  105.0568 0.9 9
  113.0394 1.9 21
  114.0462 1.3 14
  115.0543 15.1 167
  116.0489 2.6 28
  117.0572 4.6 51
  125.0367 1 11
  126.0466 2.2 24
  127.0543 14.2 157
  128.0523 15.4 170
  130.0666 1.1 12
  138.0463 1.3 14
  139.0546 41.5 460
  140.0513 32.4 359
  141.0623 4.3 47
  150.0454 3.9 43
  151.0544 22.1 245
  152.0625 74.2 823
  153.0688 15.4 170
  154.0646 12 133
  162.0478 0.9 9
  163.0536 13.4 148
  164.0611 18.4 204
  165.0696 25.6 284
  166.0656 77.8 863
  167.0733 74.5 826
  176.0492 1.1 12
  177.0573 4.2 46
  178.0653 38.2 424
  179.0723 25.6 284
  180.0815 90 999
  181.0637 5.6 62
  181.0885 7.7 85
  182.0606 2 22
  182.0974 1 11
  183.0691 2.7 29
  188.0494 2.5 27
  189.0567 5.6 62
  190.0655 24.2 268
  191.0723 20.9 231
  192.081 10.5 116
  193.0875 1.9 21
  194.0618 2.2 24
  195.0673 5.6 62
  206.0601 6.1 67
  207.0673 11.3 125
  208.0756 14.4 159
  209.0837 6.1 67
//