ACCESSION: MSBNK-NaToxAq-NA000061
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160 % (nominal)
AC$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$SPLASH: splash10-052f-9500000000-2f6394b9dd38085a0fd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0695 C6H9+ 1 81.0699 -4.14
  83.0488 C5H7O+ 1 83.0491 -3.75
  91.0539 C7H7+ 1 91.0542 -3.79
  93.0695 C7H9+ 1 93.0699 -3.94
  94.041 C6H6O+ 1 94.0413 -3.39
  95.0488 C6H7O+ 1 95.0491 -3.57
  97.0645 C6H9O+ 1 97.0648 -3.5
  103.0539 C8H7+ 1 103.0542 -3.1
  105.0444 C6H5N2+ 1 105.0447 -3.4
  105.0695 C8H9+ 1 105.0699 -3.6
  107.0488 C7H7O+ 1 107.0491 -3.45
  109.0643 C7H9O+ 1 109.0648 -4.12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0695 23012 83
  83.0488 6685 24
  91.0539 276929.6 999
  93.0695 10192.1 36
  94.041 28710.5 103
  95.0488 139572 503
  97.0645 9692.3 34
  103.0539 27517.8 99
  105.0444 205761.8 742
  105.0695 32779.7 118
  107.0488 8925.1 32
  109.0643 29074.4 104
//