ACCESSION: MSBNK-NaToxAq-NA000044
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Isophorone
CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₄O
CH$EXACT_MASS: 138.1045
CH$SMILES: CC1=CC(=O)CC(C)(C)C1
CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
CH$LINK: CAS 78-59-1
CH$LINK: CHEBI 34800
CH$LINK: KEGG C14743
CH$LINK: PUBCHEM CID:6544
CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6296
CH$LINK: COMPTOX DTXSID8020759

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.532 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 139.1119
MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117
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 2.9.1

PK$SPLASH: splash10-00kr-7900000000-4c7ac71935a5119de057
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0489 C3H7O+ 1 59.0491 -4.44
  67.0541 C5H7+ 1 67.0542 -2.27
  69.0333 C4H5O+ 1 69.0335 -2.79
  79.0542 C6H7+ 1 79.0542 -0.52
  81.0698 C6H9+ 1 81.0699 -0.7
  83.0491 C5H7O+ 1 83.0491 -0.96
  93.0698 C7H9+ 1 93.0699 -0.58
  95.0855 C7H11+ 1 95.0855 -0.47
  97.0647 C6H9O+ 1 97.0648 -0.59
  97.1012 C7H13+ 1 97.1012 -0.05
  105.0698 C8H9+ 1 105.0699 -0.63
  109.101 C8H13+ 1 109.1012 -1.44
  111.0803 C7H11O+ 1 111.0804 -1.03
  111.1166 C8H15+ 1 111.1168 -1.86
  121.1011 C9H13+ 1 121.1012 -1.04
  139.1115 C9H15O+ 1 139.1117 -1.62
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  59.0489 7848.6 1
  67.0541 8017.3 1
  69.0333 3564260.5 738
  79.0542 17993.6 3
  81.0698 58857.6 12
  83.0491 461013.6 95
  93.0698 160190.1 33
  95.0855 321956 66
  97.0647 249269.8 51
  97.1012 37036.6 7
  105.0698 12695.9 2
  109.101 11534.5 2
  111.0803 71529.6 14
  111.1166 12295.3 2
  121.1011 945853.8 195
  139.1115 4821333.5 999
//