ACCESSION: MSBNK-BAFG-CSL2311108164
RECORD_TITLE: 3-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$NAME: 3-Hydroxycarbamazepine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 7.917 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: splash10-014i-0900000000-00df210e39b5873efc75
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  65.0432 1.9 17
  77.0409 9.1 85
  78.0489 1.8 16
  89.0403 14.5 136
  90.0479 5.4 50
  91.0549 2.2 20
  101.0392 3.6 33
  102.0475 1.4 13
  104.049 1.8 16
  105.0344 1.3 12
  113.0394 2.5 23
  114.0455 2.2 20
  115.0544 25.3 238
  116.0491 3.2 30
  117.0572 6.4 60
  125.0371 1.1 10
  126.0459 2.9 27
  127.054 15.1 142
  128.0505 12 112
  129.0637 1.8 16
  138.0459 1.7 16
  139.0542 46.1 434
  140.0528 31.6 297
  141.0573 2.1 19
  150.0456 5 47
  151.054 21.8 205
  152.0625 78.2 736
  153.0687 19 178
  154.0647 14.3 134
  155.0709 1.9 17
  162.0484 1.4 13
  163.0542 13.8 129
  164.0615 13.1 123
  165.0698 24.8 233
  166.0653 80.6 758
  167.0731 88.7 835
  176.0495 1.2 11
  177.0574 4.5 42
  178.0649 31.5 296
  179.0727 19.1 179
  180.081 106.1 999
  181.0678 6.9 64
  181.0873 12.5 117
  182.0608 2.8 26
  182.0957 1.2 11
  183.0682 3.5 32
  188.0498 1.6 15
  189.0574 3.3 31
  190.0648 21.5 202
  191.0734 17.6 165
  192.0809 5.7 53
  193.0893 1.1 10
  194.0619 1.3 12
  195.0672 2.7 25
  206.0581 5.4 50
  207.0683 9.4 88
  208.0748 11.7 110
  209.0835 6.8 64
//
