MassBank Record: KW101602



 2-Acetylacetophenone; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101602
RECORD_TITLE: 2-Acetylacetophenone; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
DATE: 2017.03.12
AUTHORS: , Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1016

CH$NAME: 2-Acetylacetophenone CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H10O2 CH$EXACT_MASS: 162.0681 CH$SMILES: CC(=O)c1c(C(=O)C)cccc1 CH$IUPAC: InChI=1S/C10H10O2/c1-7(11)9-5-3-4-6-10(9)8(2)12/h3-6H,1-2H3 CH$LINK: CAS 704-00-7 CH$LINK: PUBCHEM CID:35459 CH$LINK: INCHIKEY LVQFKRXRTXCQCZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 32616
AC$INSTRUMENT: Orbitrap Classic, Thermo Scientific AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 10.264 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.075 MS$FOCUSED_ION: PRECURSOR_M/Z 163.0754 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0
PK$SPLASH: splash10-0002-0900000000-167e2e56f0eeeb2c18d3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 121.0647 C8H9O+ 1 121.0648 -0.52 145.0646 C10H9O+ 1 145.0648 -1.6 163.0747 C10H11O2+ 1 163.0754 -3.98 PK$NUM_PEAK: 3 PK$PEAK: m/z int. rel.int. 121.0647 468259 23 145.0646 20026690 999 163.0747 102303.1 5 //