MassBank Record: KW101604



 2-Acetylacetophenone; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KW101604
RECORD_TITLE: 2-Acetylacetophenone; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [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 CH$LINK: COMPTOX DTXSID20220667
AC$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 65 eV FT-MS AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$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-b4e204c7c6785f072911 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 115.0393 C5H7O3+ 1 115.039 2.86 115.0421 C8H5N+ 1 115.0417 3.96 117.0543 C5H9O3+ 1 117.0546 -2.43 117.0697 C9H9+ 1 117.0699 -1.75 121.0646 C8H9O+ 1 121.0648 -1.97 145.0645 C10H9O+ 1 145.0648 -1.81 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 115.0393 64003.7 3 115.0421 43833.1 2 117.0543 26046.7 1 117.0697 83903.9 4 121.0646 371359.7 19 145.0645 18909730 999 //

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