ACCESSION: MSBNK-Athens_Univ-AU234704
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2347

CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂N₂O₂
CH$EXACT_MASS: 252.0898776
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12
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$LINK: CHEBI 80596
CH$LINK: KEGG C16601
CH$LINK: PUBCHEM CID:129274
CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 114505
CH$LINK: COMPTOX DTXSID20218201

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.017 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 253.0966
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0btc-0950000000-c9b3d6367ac6a3439680
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0569 C8H7N+ 1 117.0573 -3
  139.0531 C11H7+ 2 139.0542 -8.35
  140.0482 C10H6N+ 1 140.0495 -9.18
  141.0686 C11H9+ 2 141.0699 -9.22
  152.0611 C12H8+ 2 152.0621 -6.48
  153.0686 C12H9+ 2 153.0699 -8.53
  154.0659 C11H8N+ 1 154.0651 4.72
  154.0711 C11[13]CH9+ 1 154.0738 -17.11
  155.0844 C12H11+ 2 155.0855 -7.02
  163.0529 C13H7+ 2 163.0542 -8.05
  164.0601 C13H8+ 2 164.0621 -11.59
  165.0689 C13H9+ 2 165.0699 -6.06
  166.067 C12H8N+ 1 166.0651 11.07
  167.0721 C12H9N+ 1 167.073 -4.8
  168.0758 C11[13]CH9N+ 1 168.0769 -6.32
  169.0637 C12H9O+ 1 169.0648 -6.31
  177.0579 C13H7N+ 1 177.0573 3.24
  177.068 C14H9+ 2 177.0699 -10.65
  178.0644 C13H8N+ 1 178.0651 -3.99
  179.072 C13H9N+ 1 179.073 -5.48
  180.0796 C13H10N+ 1 180.0808 -6.35
  181.0639 C13H9O+ 1 181.0648 -4.94
  181.087 C13H11N+ 1 181.0886 -9.04
  182.0954 C13H12N+ 1 182.0964 -5.49
  183.0683 C12H9NO+ 1 183.0679 2.28
  183.0772 C13H11O+ 1 183.0804 -17.91
  183.0984 C12[13]CH12N+ 1 183.1003 -10.36
  190.0643 C14H8N+ 1 190.0651 -4.44
  191.0716 C14H9N+ 1 191.073 -6.98
  192.08 C14H10N+ 1 192.0808 -3.91
  193.0877 C14H11N+ 1 193.0886 -4.61
  194.0956 C14H12N+ 1 194.0964 -4.26
  195.0671 C13H9NO+ 1 195.0679 -3.85
  195.099 C13[13]CH12N+ 1 195.1003 -6.58
  196.0705 C12[13]CH9NO+ 1 196.0718 -6.22
  206.0593 C14H8NO+ 1 206.06 -3.63
  207.067 C14H9NO+ 1 207.0679 -4.24
  208.0751 C14H10NO+ 1 208.0757 -2.99
  209.0822 C14H11NO+ 1 209.0835 -6.49
  210.0905 C14H12NO+ 1 210.0913 -3.86
  211.0938 C13[13]CH12NO+ 1 211.0952 -6.94
  212.0963 C12[13]C2H12NO+ 1 212.0986 -11.02
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  117.0569 10624 21
  139.0531 5920 11
  140.0482 3560 7
  141.0686 4140 8
  152.0611 27676 55
  153.0686 29064 58
  154.0659 4616 9
  154.0711 5024 10
  155.0844 5784 11
  163.0529 3420 6
  164.0601 3368 6
  165.0689 99512 200
  166.067 19052 38
  167.0721 312612 628
  168.0758 35344 71
  169.0637 3332 6
  177.0579 3680 7
  177.068 5396 10
  178.0644 14252 28
  179.072 64820 130
  180.0796 152468 306
  181.0639 29112 58
  181.087 70332 141
  182.0954 146512 294
  183.0683 8088 16
  183.0772 8596 17
  183.0984 18100 36
  190.0643 49348 99
  191.0716 54312 109
  192.08 114076 229
  193.0877 219864 442
  194.0956 318744 640
  195.0671 186156 374
  195.099 23092 46
  196.0705 24800 49
  206.0593 7152 14
  207.067 29116 58
  208.0751 416548 837
  209.0822 257900 518
  210.0905 496908 999
  211.0938 56508 113
  212.0963 4512 9
//