ACCESSION: MSBNK-BAFG-CSL2311108167
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.917 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: splash10-0ug0-4900000000-ddded8b5d72ca0010828
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  44.0278 0.5 25
  52.035 0.6 30
  60.0036 0.4 20
  62.0524 0.5 25
  64.0356 0.5 25
  65.0427 2.9 145
  73.0102 0.6 30
  74.0178 10.4 522
  75.0265 11.9 597
  75.0541 0.4 20
  76.0196 0.8 40
  76.0333 4.2 210
  77.0417 16 803
  78.0341 0.5 25
  78.0489 1.7 85
  85.0093 1.1 55
  86.0164 4.3 215
  87.0247 7.4 371
  88.0187 1 50
  88.0308 2.4 120
  89.0402 19.9 999
  90.0467 0.8 40
  91.0565 0.4 20
  98.0154 5.8 291
  98.0465 0.5 25
  99.0218 4.1 205
  100.0307 1.4 70
  101.0394 4.8 240
  102.0318 1.2 60
  102.0465 3.6 180
  109.0069 0.5 25
  110.0143 1.9 95
  111.0225 1.1 55
  112.0232 0.5 25
  113.0381 13.7 687
  114.0342 1.6 80
  114.0455 1.7 85
  115.0541 6.2 311
  116.0482 0.8 40
  122.013 0.8 40
  123.0228 0.5 25
  124.0311 0.6 30
  125.0384 3.9 195
  126.0461 10.5 527
  127.0546 5.1 256
  128.0491 1.7 85
  128.0613 1.1 55
  129.0449 0.6 30
  137.0391 4 200
  138.0458 3.3 165
  139.0537 12.5 627
  140.0495 7.9 396
  149.0397 2 100
  150.0458 16.4 823
  151.0539 15.7 788
  152.0615 15.1 758
  153.0557 1.3 65
  161.0379 2.4 120
  162.0466 3.6 180
  163.0534 8.5 426
  164.0485 3.7 185
  165.0601 1 50
  166.0614 0.5 25
  175.0425 0.6 30
  176.0479 1.6 80
  177.0573 3.9 195
  178.0655 5.8 291
  179.0726 0.9 45
  187.0405 0.6 30
  188.0496 1.9 95
  189.0588 1.6 80
  190.068 1.1 55
//
