ACCESSION: MSBNK-BAFG-CSL2311108169
RECORD_TITLE: 3-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-0udr-3900000000-23807fc0011e2ef55749
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  44.0214 0.6 16
  52.0366 0.9 25
  60.0052 0.6 16
  63.0628 0.6 16
  64.0326 0.6 16
  65.0415 4.6 128
  73.0104 0.8 22
  74.0178 8.6 239
  74.0473 0.5 13
  75.025 12.4 345
  75.0507 0.5 13
  76.0338 3.3 91
  77.0417 19 528
  78.036 0.4 11
  78.0487 2.3 64
  85.0084 0.8 22
  86.0165 3.5 97
  87.0247 6.9 192
  88.0187 1.3 36
  88.0318 2.6 72
  88.0479 0.5 13
  89.04 26.9 748
  90.0353 0.5 13
  90.0471 2.2 61
  91.0544 1 27
  98.0159 3.5 97
  99.0223 3.7 102
  100.0303 0.9 25
  101.039 6.7 186
  102.0329 0.9 25
  102.0463 6.2 172
  103.0532 0.4 11
  104.0514 0.6 16
  110.0148 1 27
  111.0228 1.6 44
  112.0319 0.5 13
  113.0382 16.6 461
  114.0384 4.9 136
  115.0541 10.3 286
  116.0498 1.1 30
  117.0603 0.4 11
  122.0157 0.7 19
  123.0217 0.7 19
  124.0297 0.8 22
  125.0371 5.5 153
  126.0459 14.6 406
  127.0536 9.9 275
  128.0493 5.3 147
  129.0436 1.1 30
  134.0126 0.4 11
  137.0374 4.2 116
  138.0452 3.3 91
  139.0535 29 806
  139.0937 0.4 11
  140.0483 18.2 506
  141.0593 0.5 13
  149.0382 1.9 52
  150.0461 16.2 450
  151.0535 26.4 734
  152.0607 35.9 999
  153.0597 3.3 91
  154.0635 1.8 50
  161.0385 2.2 61
  162.0461 4.4 122
  163.0533 14.1 392
  164.0477 4 111
  164.0611 2.2 61
  165.063 2.5 69
  166.0647 3.1 86
  175.0384 0.5 13
  176.0502 2.1 58
  177.0563 6.4 178
  178.064 12.9 358
  179.0722 3 83
  180.0787 1.3 36
  188.0478 3.5 97
  189.0573 2.1 58
  190.0641 3.2 89
  191.0715 0.8 22
//
