ACCESSION: MSBNK-UFZ-WANA1268155BE0PH
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Isophorone
CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₄O
CH$EXACT_MASS: 138.104465068
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
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 8.532 min

MS$FOCUSED_ION: BASE_PEAK 139.1118
MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25727030
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 3.11.2

PK$SPLASH: splash10-00kr-9800000000-f9bbffb1a495e883ac6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -4.07
  69.0332 C4H5O+ 1 69.0335 -4.49
  79.054 C6H7+ 1 79.0542 -3.31
  81.0697 C6H9+ 1 81.0699 -2.62
  83.0489 C5H7O+ 1 83.0491 -2.79
  91.0541 C7H7+ 1 91.0542 -1.39
  93.0697 C7H9+ 1 93.0699 -2.2
  95.0853 C7H11+ 1 95.0855 -2.18
  97.0646 C6H9O+ 1 97.0648 -2.23
  105.0696 C8H9+ 1 105.0699 -2.46
  109.1009 C8H13+ 1 109.1012 -2.11
  111.0802 C7H11O+ 1 111.0804 -2.06
  111.1168 C8H15+ 1 111.1168 0.13
  121.1009 C9H13+ 1 121.1012 -2.34
  139.1114 C9H15O+ 1 139.1117 -2.24
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.054 14347.5 4
  69.0332 2794774.5 798
  79.054 69174.1 19
  81.0697 47320 13
  83.0489 327303.8 93
  91.0541 19175.5 5
  93.0697 265828.6 75
  95.0853 164567.5 47
  97.0646 527032.6 150
  105.0696 100108 28
  109.1009 20298.7 5
  111.0802 35803.1 10
  111.1168 7512.1 2
  121.1009 476557.2 136
  139.1114 3496790.8 999
//