MassBank Record: MSBNK-BAFG-CSL2311092748
ACCESSION: MSBNK-BAFG-CSL2311092748
RECORD_TITLE: 3-Acetamidophenol; LC-ESI-QTOF; MS2; 60 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$NAME: 3-Acetamidophenol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C8H9NO2
CH$EXACT_MASS: 151.0633
CH$SMILES: CC(=O)Nc1cccc(O)c1
CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
CH$LINK: CAS
621-42-1
CH$LINK: INCHIKEY
QLNWXBAGRTUKKI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 5.683 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 150.0561
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: splash10-0006-9000000000-ea35afad7bbda33a0b40
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
39.015 0.1 111
39.0279 0.1 111
40.0237 0.4 444
40.0328 0.2 222
41.0047 0.3 333
42.0023 0.9 999
42.0137 0.1 111
44.9999 0.4 444
45.0072 0.1 111
58.0324 0.1 111
65.0387 0.1 111
65.9986 0.4 444
66.0344 0.3 333
67.018 0.2 222
67.0241 0.1 111
92.0116 0.3 333
107.0346 0.1 111
//
system version 2.2.8-SNAPSHOT