ACCESSION: MSBNK-NaToxAq-NA000049
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 8.537 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$SPLASH: splash10-014i-9200000000-82f9d10d104f297bb4d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.94
  69.0332 C4H5O+ 1 69.0335 -4.37
  79.0541 C6H7+ 1 79.0542 -1.06
  81.0697 C6H9+ 1 81.0699 -2.02
  83.049 C5H7O+ 1 83.0491 -2.19
  93.0697 C7H9+ 1 93.0699 -1.39
  95.0854 C7H11+ 1 95.0855 -1.28
  97.0647 C6H9O+ 1 97.0648 -1.25
  97.101 C7H13+ 1 97.1012 -1.65
  105.0697 C8H9+ 1 105.0699 -2.14
  109.1013 C8H13+ 1 109.1012 0.73
  111.0803 C7H11O+ 1 111.0804 -0.94
  111.1166 C8H15+ 1 111.1168 -1.7
  121.101 C9H13+ 1 121.1012 -1.53
  139.1115 C9H15O+ 1 139.1117 -1.51
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.054 6487.7 1
  69.0332 3794685.5 999
  79.0541 20754.6 5
  81.0697 64876.8 17
  83.049 504356.5 132
  93.0697 177919.9 46
  95.0854 354347.1 93
  97.0647 284264.8 74
  97.101 34509.8 9
  105.0697 19132.6 5
  109.1013 12131.9 3
  111.0803 71336.8 18
  111.1166 13622.7 3
  121.101 1088574.4 286
  139.1115 145598.4 38
//