MassBank Record: UF409103



 Acetaminophen / paracetamol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF409103
RECORD_TITLE: Acetaminophen / paracetamol; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4091

CH$NAME: Acetaminophen / paracetamol CH$NAME: Acetaminophen CH$NAME: N-(4-Hydroxyphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C8H9NO2 CH$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$LINK: KEGG D00217 CH$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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 8.610 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1328 MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-03di-0900000000-d6a7498b8d87d4e00028 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 110.0601 C6H8NO+ 1 110.06 0.2 111.0439 C6H7O2+ 1 111.0441 -1.08 134.0602 C8H8NO+ 1 134.06 1.14 152.0709 C8H10NO2+ 1 152.0706 2.06 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 110.0601 228432.7 999 111.0439 2955.6 12 134.0602 7313.1 31 152.0709 3432.2 15 //