ACCESSION: MSBNK-NaToxAq-NA000063
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 170%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 170 % (nominal)
AC$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 8.610 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 139.1114
MS$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$SPLASH: splash10-052f-9400000000-2c8fb4690e92b431aa81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0538 C6H7+ 1 79.0542 -5
  81.0331 C5H5O+ 1 81.0335 -4.6
  81.0695 C6H9+ 1 81.0699 -4.9
  83.0488 C5H7O+ 1 83.0491 -3.66
  91.0539 C7H7+ 1 91.0542 -3.88
  94.041 C6H6O+ 1 94.0413 -3.47
  95.0488 C6H7O+ 1 95.0491 -3.73
  103.054 C8H7+ 1 103.0542 -2.59
  105.0443 C6H5N2+ 1 105.0447 -3.69
  105.0695 C8H9+ 1 105.0699 -3.31
  107.0487 C7H7O+ 1 107.0491 -3.67
  109.0643 C7H9O+ 1 109.0648 -4.61
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  79.0538 89248.8 369
  81.0331 11462.5 47
  81.0695 19911.5 82
  83.0488 3345.1 13
  91.0539 241009 999
  94.041 35307.6 146
  95.0488 103353.4 428
  103.054 14071.9 58
  105.0443 173224.4 718
  105.0695 16274 67
  107.0487 9706.6 40
  109.0643 16881 69
//