ACCESSION: MSBNK-NaToxAq-NA003717
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 8.704 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$SPLASH: splash10-014i-9100000000-17f27688669e225c8dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.9
  69.0335 C4H5O+ 1 69.0335 -0.55
  77.0385 C6H5+ 1 77.0386 -0.38
  79.0542 C6H7+ 1 79.0542 -0.64
  81.0698 C6H9+ 1 81.0699 -0.34
  83.0491 C5H7O+ 1 83.0491 -0.07
  91.0543 C7H7+ 1 91.0542 0.38
  93.0699 C7H9+ 1 93.0699 -0.08
  95.0491 C6H7O+ 1 95.0491 -0.88
  95.0853 C7H11+ 1 95.0855 -2.17
  96.0566 C6H8O+ 1 96.057 -3.89
  97.0647 C6H9O+ 1 97.0648 -0.45
  103.0543 C8H7+ 1 103.0542 0.56
  105.0699 C8H9+ 1 105.0699 0.41
  106.0775 C8H10+ 1 106.0777 -1.88
  110.073 C7H10O+ 1 110.0726 3.15
  121.101 C9H13+ 1 121.1012 -1.1
  139.1116 C9H15O+ 1 139.1117 -0.73
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  67.0543 1952.7 39
  69.0335 49133.9 999
  77.0385 6677.4 135
  79.0542 7833.3 159
  81.0698 1852.5 37
  83.0491 5381 109
  91.0543 6598 134
  93.0699 8231.8 167
  95.0491 2496.1 50
  95.0853 1807.4 36
  96.0566 1786.5 36
  97.0647 12594.9 256
  103.0543 1824.4 37
  105.0699 5392.9 109
  106.0775 1472 29
  110.073 1284.2 26
  121.101 3139.5 63
  139.1116 2475.8 50
//