ACCESSION: MSBNK-KWR-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
//