MassBank Record: MSBNK-BAFG-CSL2311091898
ACCESSION: MSBNK-BAFG-CSL2311091898
RECORD_TITLE: 3-Hydroxyacetaminophen; LC-ESI-QTOF; MS2; 30 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 3-Hydroxyacetaminophen
CH$COMPOUND_CLASS: Pharmaceutical; Transformation_product
CH$FORMULA: C8H9NO3
CH$EXACT_MASS: 167.0582
CH$SMILES: CC(=O)Nc1ccc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10)
CH$LINK: CAS
37519-14-5
CH$LINK: INCHIKEY
IPFBMHOMTSBTSU-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.471 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 166.051
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00di-0900000000-136d07306c099669b094
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
40.0234 45.4 59
42.0029 41.5 54
78.0355 84.6 110
94.03 115.9 151
96.0457 66.5 86
106.0301 152.2 198
108.022 93.7 122
120.0454 59.9 78
122.0248 339.8 443
123.0326 748.1 977
123.0468 200 261
124.0402 764.7 999
124.054 238 310
125.0418 52.7 68
134.0248 126.1 164
148.0406 80.4 105
150.0197 71.3 93
166.0511 552.2 721
//
system version 2.2.8-SNAPSHOT