ACCESSION: MSBNK-NaToxAq-NA003347
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2336

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.687 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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 2.14.1

PK$SPLASH: splash10-014i-9300000000-d4cba93d7b0208c8ce56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.65
  69.0334 C4H5O+ 1 69.0335 -0.91
  77.0386 C6H5+ 1 77.0386 0.77
  79.0542 C6H7+ 1 79.0542 -0.08
  81.07 C6H9+ 1 81.0699 1.08
  83.0491 C5H7O+ 1 83.0491 -0.39
  91.0541 C7H7+ 1 91.0542 -1.64
  93.0699 C7H9+ 1 93.0699 -0.25
  95.0856 C7H11+ 1 95.0855 0.77
  96.0568 C6H8O+ 1 96.057 -2.17
  97.0647 C6H9O+ 1 97.0648 -0.49
  105.0699 C8H9+ 1 105.0699 -0.08
  111.0804 C7H11O+ 1 111.0804 -0.03
  121.1012 C9H13+ 1 121.1012 -0.13
  139.1117 C9H15O+ 1 139.1117 -0.32
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0541 1231 13
  69.0334 88674 999
  77.0386 1573.2 17
  79.0542 5557 62
  81.07 1652.2 18
  83.0491 12045.5 135
  91.0541 2468.3 27
  93.0699 15660.1 176
  95.0856 6326.9 71
  96.0568 1142.6 12
  97.0647 26423 297
  105.0699 8379.9 94
  111.0804 1532 17
  121.1012 15847.2 178
  139.1117 43097.5 485
//