ACCESSION: MSBNK-BAFG-CSL2311106397
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0uy3-0900000000-b225534de9a1b04e67b5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  51.0273 2 27
  65.0422 1.9 26
  74.0176 1 13
  75.0248 2.8 38
  77.0411 13.9 191
  78.0485 1.4 19
  87.0249 0.9 12
  88.0309 1 13
  89.0398 16.3 223
  90.0479 4.4 60
  91.0548 1.1 15
  101.0382 6 82
  102.0467 2.3 31
  103.0537 0.9 12
  104.0488 1.8 24
  113.0383 5.9 81
  114.0463 3.5 48
  115.0537 16.1 221
  116.0485 3.2 43
  117.0578 2.2 30
  125.0374 1.7 23
  126.0456 6.4 87
  127.0537 15.5 212
  128.0523 16.4 225
  129.0512 0.9 12
  137.039 1.4 19
  138.0462 2.2 30
  139.054 54.5 748
  140.0495 37.2 511
  141.0562 2.6 35
  149.0372 1 13
  150.0461 7.1 97
  151.0537 26.6 365
  152.0614 72.7 999
  153.065 15.8 217
  154.0645 9.2 126
  162.0454 2.5 34
  163.0538 18.7 256
  164.0583 10.8 148
  165.0686 18.3 251
  166.0644 48.1 660
  167.0722 25.2 346
  176.0501 1.2 16
  177.0558 7.1 97
  178.0641 34.8 478
  179.0724 16.6 228
  180.0797 46.6 640
  181.0643 3.7 50
  181.0876 1.7 23
  182.0583 1.1 15
  183.066 1.1 15
  188.0478 3.5 48
  189.0564 4.1 56
  190.0645 18.9 259
  191.0723 14.8 203
  192.0826 3 41
  194.0569 0.8 10
  195.0667 0.9 12
  206.059 3.4 46
  207.0668 5.6 76
  208.0734 4.4 60
//