ACCESSION: MSBNK-BAFG-CSL2311096384
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ug0-5900000000-0752c0bec619116a803a
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  44.0221 0.8 51
  51.0288 7.2 464
  60.0048 0.5 32
  63.0589 0.6 38
  64.033 0.5 32
  65.0421 2.2 141
  74.0182 8.4 541
  75.0257 9.7 625
  76.0203 0.4 25
  76.0331 4 257
  77.0411 12.4 799
  77.069 0.4 25
  78.0478 1.2 77
  85.0104 1.2 77
  86.0166 4.3 277
  87.0246 6.8 438
  88.0317 2.1 135
  89.0405 15.5 999
  89.0706 0.4 25
  90.0482 1 64
  91.0539 0.5 32
  98.0162 4.4 283
  99.0234 5.1 328
  100.03 1.2 77
  101.039 3.9 251
  102.0467 4.3 277
  110.0149 1.2 77
  111.022 1.4 90
  113.0382 10.3 663
  114.0345 1.6 103
  114.0461 0.7 45
  115.0548 4 257
  116.0494 0.7 45
  122.0161 0.7 45
  123.0239 0.8 51
  124.0303 0.8 51
  125.0389 3.4 219
  126.0468 8.5 547
  127.0398 0.6 38
  127.0546 3.2 206
  128.0503 1.9 122
  137.0385 2.8 180
  138.046 2.1 135
  139.0549 9.2 592
  139.0707 0.4 25
  140.0488 5.7 367
  149.0385 1.5 96
  150.0465 11.3 728
  151.0536 11.9 766
  152.0614 11.9 766
  153.0575 0.8 51
  161.0374 2.2 141
  162.0462 3.9 251
  163.0541 7.1 457
  164.0509 3.6 232
  165.0552 0.6 38
  166.0662 0.6 38
  175.0415 0.5 32
  176.0508 1.7 109
  177.0571 3.5 225
  178.0653 4.7 302
  179.0714 0.6 38
  187.043 0.4 25
  188.0514 1.9 122
  189.0565 1.3 83
  190.0648 1.4 90
//