MassBank Record: EA024359



 Paracetamol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024359
RECORD_TITLE: Paracetamol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 243

CH$NAME: Paracetamol CH$NAME: Acetaminophen CH$NAME: N-(4-hydroxyphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H9N1O2 CH$EXACT_MASS: 151.0633 CH$SMILES: CC(=O)NC1=CC=C(O)C=C1 CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) CH$LINK: CAS 103-90-2 CH$LINK: CHEBI 46195 CH$LINK: HMDB HMDB01859 CH$LINK: KEGG C06804 CH$LINK: PUBCHEM CID:1983 CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1906
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 174.9559 MS$FOCUSED_ION: PRECURSOR_M/Z 150.0561 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0udi-0900000000-7e46df4b4b653c90c258 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 150.056 C8H8NO2- 1 150.0561 -0.28 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 150.056 44928.2 999 //