ACCESSION: MSBNK-UFZ-WANA046925AF82PH
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 2-Hydroxycarbamazepine
CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12N2O2
CH$EXACT_MASS: 252.089877624
CH$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
68797-44-4
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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min
MS$FOCUSED_ION: BASE_PEAK 253.0982
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22015168
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0api-0940000000-7510f647b15f28385ecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 1.28
104.0497 C7H6N+ 1 104.0495 2.08
107.0494 C7H7O+ 1 107.0491 2.06
115.0545 C9H7+ 1 115.0542 1.99
116.0496 C8H6N+ 1 116.0495 0.81
117.0575 C8H7N+ 1 117.0573 1.72
132.0445 C8H6NO+ 1 132.0444 1.05
133.0523 C8H7NO+ 1 133.0522 0.82
141.0702 C11H9+ 1 141.0699 2.06
152.0623 C12H8+ 1 152.0621 1.76
153.0702 C12H9+ 1 153.0699 1.83
154.0657 C11H8N+ 1 154.0651 3.42
155.0859 C12H11+ 1 155.0855 2.28
156.0806 C11H10N+ 1 156.0808 -0.95
165.0702 C13H9+ 1 165.0699 2.04
166.0654 C12H8N+ 1 166.0651 1.78
167.0732 C12H9N+ 1 167.073 1.77
168.0811 C12H10N+ 1 168.0808 1.67
179.0732 C13H9N+ 1 179.073 1.67
180.0812 C13H10N+ 1 180.0808 2.08
181.0651 C13H9O+ 1 181.0648 1.6
181.0889 C13H11N+ 1 181.0886 1.82
182.0967 C13H12N+ 1 182.0964 1.57
183.0683 C12H9NO+ 1 183.0679 2.11
183.0807 C13H11O+ 1 183.0804 1.18
190.0655 C14H8N+ 1 190.0651 1.85
191.0733 C14H9N+ 1 191.073 1.85
192.0811 C14H10N+ 1 192.0808 1.84
193.089 C14H11N+ 1 193.0886 1.92
194.0605 C13H8NO+ 1 194.06 2.2
194.0727 C14H10O+ 1 194.0726 0.61
195.0682 C13H9NO+ 1 195.0679 1.8
206.0603 C14H8NO+ 1 206.06 1.26
207.0684 C14H9NO+ 1 207.0679 2.52
208.0761 C14H10NO+ 1 208.0757 1.85
209.0838 C14H11NO+ 1 209.0835 1.56
210.0915 C14H12NO+ 1 210.0913 0.98
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
91.0543 8372.8 14
104.0497 11549.1 19
107.0494 5457.8 9
115.0545 10989.6 18
116.0496 8638 14
117.0575 47594.1 82
132.0445 4030.7 6
133.0523 6793.1 11
141.0702 9976.5 17
152.0623 25584.4 44
153.0702 74291.8 128
154.0657 9803.8 16
155.0859 13464.4 23
156.0806 5984.1 10
165.0702 162764.1 281
166.0654 21132 36
167.0732 578031.2 999
168.0811 7630.2 13
179.0732 18058.6 31
180.0812 303291.4 524
181.0651 68241.4 117
181.0889 141781.8 245
182.0967 223617.2 386
183.0683 16899.1 29
183.0807 10757 18
190.0655 100054.4 172
191.0733 70723.6 122
192.0811 51866.1 89
193.089 116971.2 202
194.0605 5760.5 9
194.0727 7456 12
195.0682 356599 616
206.0603 15840.9 27
207.0684 61786.3 106
208.0761 505091.3 872
209.0838 373348 645
210.0915 396810.3 685
//
