ACCESSION: MSBNK-LCSB-LU126605
RECORD_TITLE: Carbamazepine; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1266
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8187
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8184
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carbamazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O
CH$EXACT_MASS: 236.0950
CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=C1C=CC=C2
CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)
CH$LINK: CAS
298-46-4
CH$LINK: CHEBI
3387
CH$LINK: KEGG
C06868
CH$LINK: PUBCHEM
CID:2554
CH$LINK: INCHIKEY
FFGPTBGBLSHEPO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2457
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.734 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 23188745.25
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0006-0900000000-3663be590fd2852b9b77
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.13
89.0387 C7H5+ 1 89.0386 1.25
91.0543 C7H7+ 1 91.0542 0.67
116.0495 C8H6N+ 1 116.0495 0.4
117.0573 C8H7N+ 1 117.0573 0.17
128.0495 C9H6N+ 1 128.0495 0.57
128.0623 C10H8+ 1 128.0621 2.09
134.06 C8H8NO+ 1 134.06 -0.17
140.0496 C10H6N+ 1 140.0495 0.65
141.07 C11H9+ 1 141.0699 0.53
146.0601 C9H8NO+ 1 146.06 0.69
152.0621 C12H8+ 1 152.0621 0.5
153.0702 C12H9+ 1 153.0699 2.01
165.07 C13H9+ 1 165.0699 0.69
166.0652 C12H8N+ 1 166.0651 0.72
166.0776 C13H10+ 1 166.0777 -0.4
167.073 C12H9N+ 1 167.073 0.55
167.0856 C13H11+ 1 167.0855 0.35
168.0807 C12H10N+ 1 168.0808 -0.34
169.0651 C12H9O+ 1 169.0648 1.61
176.0621 C14H8+ 1 176.0621 0.2
177.0573 C13H7N+ 1 177.0573 0.23
177.07 C14H9+ 1 177.0699 0.64
178.0652 C13H8N+ 1 178.0651 0.5
178.0778 C14H10+ 1 178.0777 0.82
179.073 C13H9N+ 1 179.073 0.25
180.0807 C13H10N+ 1 180.0808 -0.32
183.0683 C12H9NO+ 1 183.0679 2.61
190.0654 C14H8N+ 1 190.0651 1.47
191.0732 C14H9N+ 1 191.073 1.09
192.081 C14H10N+ 1 192.0808 1.03
193.0888 C14H11N+ 1 193.0886 0.88
194.0964 C14H12N+ 1 194.0964 -0.04
196.0755 C13H10NO+ 1 196.0757 -0.81
205.0758 C14H9N2+ 1 205.076 -1.34
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0387 20691.6 2
89.0387 18411.5 2
91.0543 141506.9 18
116.0495 147592.1 19
117.0573 100370.5 13
128.0495 17985.2 2
128.0623 22001.1 2
134.06 74191 9
140.0496 8635 1
141.07 9086.8 1
146.0601 8917.1 1
152.0621 341509.6 44
153.0702 9951.9 1
165.07 1170652.4 152
166.0652 70775.1 9
166.0776 96220.6 12
167.073 311222.3 40
167.0856 380235.2 49
168.0807 56652.5 7
169.0651 45867.3 5
176.0621 108159.2 14
177.0573 48531.9 6
177.07 205746.7 26
178.0652 113104.8 14
178.0778 109161.9 14
179.073 2272810 295
180.0807 13956 1
183.0683 14177 1
190.0654 201506.6 26
191.0732 707444.6 91
192.081 3167366 411
193.0888 4603913.5 598
194.0964 7687285 999
196.0755 22776 2
205.0758 9416.3 1
//
