ACCESSION: MSBNK-UFZ-WANA0469237762PH
RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0bt9-0890000000-40c6e6381b881bd49ff3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 1 91.0542 -0.07
104.0497 C7H6N+ 1 104.0495 1.86
107.0491 C7H7O+ 1 107.0491 0
115.0544 C9H7+ 1 115.0542 1.79
116.0494 C8H6N+ 1 116.0495 -0.76
117.0574 C8H7N+ 1 117.0573 1.2
132.0446 C8H6NO+ 1 132.0444 1.75
133.0528 C8H7NO+ 1 133.0522 4.03
141.07 C11H9+ 1 141.0699 0.55
152.0624 C12H8+ 1 152.0621 2.46
153.0701 C12H9+ 1 153.0699 1.14
154.0656 C11H8N+ 1 154.0651 2.82
155.0855 C12H11+ 1 155.0855 0.02
156.0811 C11H10N+ 1 156.0808 1.79
165.0702 C13H9+ 1 165.0699 1.67
166.0655 C12H8N+ 1 166.0651 2.51
167.0732 C12H9N+ 1 167.073 1.4
168.081 C12H10N+ 1 168.0808 1.04
179.0729 C13H9N+ 1 179.073 -0.55
180.0811 C13H10N+ 1 180.0808 1.83
181.0651 C13H9O+ 1 181.0648 1.43
181.0889 C13H11N+ 1 181.0886 1.49
182.0967 C13H12N+ 1 182.0964 1.4
183.068 C12H9NO+ 1 183.0679 0.95
183.0805 C13H11O+ 1 183.0804 0.26
190.0654 C14H8N+ 1 190.0651 1.53
191.0732 C14H9N+ 1 191.073 1.29
192.0811 C14H10N+ 1 192.0808 1.61
193.0763 C13H9N2+ 1 193.076 1.62
193.0889 C14H11N+ 1 193.0886 1.37
194.0731 C14H10O+ 1 194.0726 2.58
195.0682 C13H9NO+ 1 195.0679 1.57
206.0601 C14H8NO+ 1 206.06 0.37
207.0684 C14H9NO+ 1 207.0679 2.59
208.0761 C14H10NO+ 1 208.0757 1.78
209.0838 C14H11NO+ 1 209.0835 1.41
210.0915 C14H12NO+ 1 210.0913 0.68
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
91.0542 9934.4 6
104.0497 13567.8 8
107.0491 7194.6 4
115.0544 10764.3 6
116.0494 11439.3 7
117.0574 84311.7 53
132.0446 7701.6 4
133.0528 5599.1 3
141.07 13979.9 8
152.0624 12460.1 7
153.0701 63596.2 40
154.0656 6144.4 3
155.0855 18565.3 11
156.0811 6063 3
165.0702 229364.1 145
166.0655 12360.8 7
167.0732 698381.6 441
168.081 13253.3 8
179.0729 8840.4 5
180.0811 308643.4 195
181.0651 70768.1 44
181.0889 143157.7 90
182.0967 549267.3 347
183.068 15093 9
183.0805 31283.2 19
190.0654 87735.4 55
191.0732 71599.2 45
192.0811 99783.7 63
193.0763 10497.6 6
193.0889 155832.8 98
194.0731 12388.1 7
195.0682 511969.5 323
206.0601 10807.5 6
207.0684 52608.4 33
208.0761 1276137.2 806
209.0838 621782.2 393
210.0915 1579971 999
//
