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MassBank Record: MSBNK-Athens_Univ-AU234703

2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU234703
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.016 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$SPLASH: splash10-03di-0390000000-7c2e2a38b3d2a8ad76ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  165.0686 C13H9+ 2 165.0699 -7.71
  167.0718 C12H9N+ 1 167.073 -6.75
  168.076 C11[13]CH9N+ 1 168.0769 -4.8
  179.0716 C13H9N+ 1 179.073 -7.27
  180.0795 C13H10N+ 1 180.0808 -7.17
  181.0868 C13H11N+ 1 181.0886 -9.79
  182.0952 C13H12N+ 1 182.0964 -6.49
  183.0792 C13H11O+ 1 183.0804 -6.51
  183.0982 C12[13]CH12N+ 1 183.1003 -11.6
  191.0718 C14H9N+ 1 191.073 -6.01
  192.0799 C14H10N+ 1 192.0808 -4.68
  193.0869 C14H11N+ 1 193.0886 -8.55
  194.0955 C14H12N+ 1 194.0964 -4.85
  195.0666 C13H9NO+ 1 195.0679 -6.29
  195.0989 C13[13]CH12N+ 1 195.1003 -7.48
  196.0708 C12[13]CH9NO+ 1 196.0718 -4.95
  208.0748 C14H10NO+ 1 208.0757 -4.22
  209.0812 C14H11NO+ 1 209.0835 -11.19
  210.0906 C14H12NO+ 1 210.0913 -3.55
  211.0938 C13[13]CH12NO+ 1 211.0952 -6.95
  212.0968 C12[13]C2H12NO+ 1 212.0986 -8.4
  253.0965 C15H13N2O2+ 1 253.0972 -2.64
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  165.0686 35608 21
  167.0718 69584 42
  168.076 11216 6
  179.0716 12916 7
  180.0795 33088 20
  181.0868 15960 9
  182.0952 107720 65
  183.0792 9804 5
  183.0982 14320 8
  191.0718 9236 5
  192.0799 113248 68
  193.0869 66312 40
  194.0955 527316 319
  195.0666 55908 33
  195.0989 43280 26
  196.0708 8660 5
  208.0748 648260 393
  209.0812 197636 119
  210.0906 1647308 999
  211.0938 172092 104
  212.0968 12960 7
  253.0965 13908 8
//

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