ACCESSION: MSBNK-Athens_Univ-AU234706
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 19.9-29.9 eV
AC$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 6.023 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$FOCUSED_ION: BASE_PEAK 253.097
MS$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-0290000000-aa42a1985699d6ec8f87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0574 C8H7N+ 1 117.0573 0.56
165.0689 C13H9+ 2 165.0699 -5.64
167.0721 C12H9N+ 1 167.073 -5.28
180.08 C13H10N+ 1 180.0808 -4.26
181.0862 C13H11N+ 1 181.0886 -13.09
182.0957 C13H12N+ 1 182.0964 -4.18
192.0804 C14H10N+ 1 192.0808 -2.02
193.0869 C14H11N+ 1 193.0886 -8.8
194.0961 C14H12N+ 1 194.0964 -1.56
195.0674 C13H9NO+ 1 195.0679 -2.15
195.0992 C13[13]CH12N+ 1 195.1003 -6.03
208.0754 C14H10NO+ 1 208.0757 -1.26
209.0814 C14H11NO+ 1 209.0835 -10.22
210.0911 C14H12NO+ 1 210.0913 -1.12
211.0946 C13[13]CH12NO+ 1 211.0952 -3.15
212.0968 C12[13]C2H12NO+ 1 212.0986 -8.3
236.0707 C15H10NO2+ 1 236.0706 0.33
237.1024 C15H13N2O+ 1 237.1022 0.77
238.1053 C14[13]CH13N2O+ 1 238.1061 -3.41
253.0972 C15H13N2O2+ 1 253.0972 0.06
254.1 C14[13]CH13N2O2+ 1 254.1011 -4.09
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
117.0574 6680 7
165.0689 10368 11
167.0721 17980 19
180.08 9540 10
181.0862 5320 5
182.0957 37076 39
192.0804 59628 64
193.0869 24416 26
194.0961 348824 375
195.0674 18732 20
195.0992 25888 27
208.0754 329628 354
209.0814 90320 97
210.0911 927796 999
211.0946 133104 143
212.0968 7772 8
236.0707 6536 7
237.1024 71656 77
238.1053 4812 5
253.0972 228244 245
254.1 32768 35
//
