ACCESSION: MSBNK-BAFG-CSL23111011715
RECORD_TITLE: 10,11-Dihydro-10,11-epoxycarbamazepine; LC-ESI-QTOF; MS2; 140 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$NAME: 10,11-Dihydro-10,11-epoxycarbamazepine
CH$COMPOUND_CLASS: Metabolite
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0899
CH$SMILES: C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)
CH$LINK: CAS 36507-30-9
CH$LINK: INCHIKEY ZRWWEEVEIOGMMT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.593 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$SPLASH: splash10-0umj-9600000000-ba3787858d405be3d07f
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  37.0072 0.6 21
  39.023 1.6 57
  44.013 1 35
  49.0071 1.5 53
  50.015 8.8 316
  51.0229 13.5 485
  52.031 0.6 21
  59.9989 0.8 28
  61.0069 5 179
  62.0149 6 215
  63.0224 12.2 438
  64.0175 0.7 25
  65.0383 1.2 43
  73.0069 3 107
  74.0147 27.8 999
  75.0224 20 718
  76.0179 1.3 46
  76.0299 6.4 229
  77.0382 13.5 485
  78.0451 1.7 61
  85.0066 3.5 125
  86.0147 8.2 294
  87.0223 7.7 276
  88.0176 1.1 39
  88.0297 1.3 46
  89.0382 6.8 244
  97.0071 1.9 68
  98.0145 15.3 549
  99.022 9.9 355
  100.0301 2.8 100
  101.0382 3.8 136
  102.0338 0.9 32
  102.0451 4.4 158
  109.0059 1 35
  110.0141 3.7 132
  111.0213 2.2 79
  113.0384 4.3 154
  114.0342 0.8 28
  115.0554 0.8 28
  122.0138 2.4 86
  123.0207 2 71
  124.0307 2 71
  125.038 4.8 172
  126.0452 9.4 337
  127.0403 0.8 28
  127.0523 1.8 64
  128.0516 1.4 50
  137.0366 2 71
  138.0464 0.4 14
  139.0534 2.4 86
  140.0481 1.6 57
  149.0364 3.3 118
  150.0458 23 826
  151.053 13.8 495
  152.0593 6.3 226
  153.0551 1 35
  161.0383 1.6 57
  162.0436 1.1 39
  163.055 2.4 86
  164.05 1.2 43
  175.0386 1.8 64
  176.049 2.2 79
  177.057 4.5 161
  178.0662 3 107
  179.0748 0.5 17
  188.0486 0.6 21
  189.0576 0.7 25
//