ACCESSION: MSBNK-NaToxAq-NA000059
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 139.1118
MS$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$SPLASH: splash10-00dj-9700000000-36f14b5a2a3cdb7990ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.86
  79.054 C6H7+ 1 79.0542 -3.35
  81.0696 C6H9+ 1 81.0699 -2.87
  83.0489 C5H7O+ 1 83.0491 -2.69
  93.0697 C7H9+ 1 93.0699 -1.44
  95.0854 C7H11+ 1 95.0855 -1.36
  97.0647 C6H9O+ 1 97.0648 -1.3
  97.101 C7H13+ 1 97.1012 -1.38
  105.0697 C8H9+ 1 105.0699 -1.53
  109.1012 C8H13+ 1 109.1012 0.52
  111.0803 C7H11O+ 1 111.0804 -1.49
  111.1165 C8H15+ 1 111.1168 -3.01
  121.101 C9H13+ 1 121.1012 -1.79
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  67.054 5488.4 5
  79.054 16731.4 18
  81.0696 52195.5 56
  83.0489 444188.8 478
  93.0697 150961.2 162
  95.0854 304087.9 327
  97.0647 226637.6 244
  97.101 31200.6 33
  105.0697 14587.3 15
  109.1012 14543.1 15
  111.0803 57952.6 62
  111.1165 10754.9 11
  121.101 927156.7 999
//