MassBank Record: EA024310



 Paracetamol; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA024310
RECORD_TITLE: Paracetamol; LC-ESI-ITFT; MS2; CE: 45%; 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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (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 152.0707 MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706 MS$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$SPLASH: splash10-0w29-0900000000-22d62a7732ed3d99e87d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.0385 C5H5+ 1 65.0386 -0.72 82.0653 C5H8N+ 1 82.0651 1.64 92.0494 C6H6N+ 1 92.0495 -0.28 93.0335 C6H5O+ 1 93.0335 -0.01 110.0601 C6H8NO+ 1 110.06 0.27 111.044 C6H7O2+ 1 111.0441 -0.41 134.06 C8H8NO+ 1 134.06 -0.6 152.0706 C8H10NO2+ 1 152.0706 0.1 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 65.0385 6108.9 4 82.0653 2884.4 1 92.0494 11457.3 7 93.0335 11871.9 8 110.0601 907131.5 621 111.044 4798.3 3 134.06 28399.2 19 152.0706 1458423.7 999 //