MassBank Record: MSBNK-BAFG-CSL2311091907
ACCESSION: MSBNK-BAFG-CSL2311091907
RECORD_TITLE: 3-Hydroxyacetaminophen; LC-ESI-QTOF; MS2; 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$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: splash10-00xr-0900000000-e79f10c3f6a7c9dbeb33
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
106.0299 52.1 60
120.0451 50.6 59
122.0247 48.8 57
123.0319 770.1 900
124.0399 766.9 896
124.0536 248 289
125.0405 93.3 109
148.0402 57.6 67
166.0504 854.4 999
166.0663 248.2 290
167.0555 113 132
//
system version 2.2.8-SNAPSHOT