MassBank Record: UF411101



 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411101
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4111

CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-Hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H12N2O2 CH$EXACT_MASS: 252.0899 CH$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$LINK: CHEMSPIDER 114505
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.668 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1329 MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0z90000000-17662d6d611c4888c0dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 165.0702 C13H9+ 1 165.0699 2.03 167.0734 C12H9N+ 1 167.073 2.78 179.0732 C13H9N+ 1 179.073 1.67 180.081 C13H10N+ 1 180.0808 1.2 181.0888 C13H11N+ 1 181.0886 1.34 182.0966 C13H12N+ 1 182.0964 0.8 192.0811 C14H10N+ 1 192.0808 1.74 193.0885 C14H11N+ 1 193.0886 -0.42 208.0761 C14H10NO+ 1 208.0757 1.87 210.0916 C14H12NO+ 1 210.0913 1.09 236.0713 C15H10NO2+ 1 236.0706 2.81 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 165.0702 4341.5 5 167.0734 10847.8 12 179.0732 2768.3 3 180.081 835972 999 181.0888 40856.8 48 182.0966 291605 348 192.0811 7055.1 8 193.0885 4106.8 4 208.0761 12732.1 15 210.0916 297305.9 355 236.0713 9552.6 11 //