ACCESSION: MSBNK-UFZ-WANA1268237762PH
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 8.537 min

MS$FOCUSED_ION: BASE_PEAK 139.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25312300
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$SPLASH: splash10-000e-9600000000-e6779ab27c4a176a4fc0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.47
  79.0539 C6H7+ 1 79.0542 -4.02
  81.0696 C6H9+ 1 81.0699 -3.89
  83.0488 C5H7O+ 1 83.0491 -3.86
  91.0539 C7H7+ 1 91.0542 -3.58
  93.0696 C7H9+ 1 93.0699 -3.44
  95.0488 C6H7O+ 1 95.0491 -3.14
  95.0852 C7H11+ 1 95.0855 -3.55
  96.0566 C6H8O+ 1 96.057 -3.99
  97.0645 C6H9O+ 1 97.0648 -3.48
  105.0695 C8H9+ 1 105.0699 -3.42
  106.0773 C8H10+ 1 106.0777 -3.75
  109.0646 C7H9O+ 1 109.0648 -1.9
  109.1008 C8H13+ 1 109.1012 -3.45
  110.0723 C7H10O+ 1 110.0726 -2.78
  111.08 C7H11O+ 1 111.0804 -3.58
  119.0852 C9H11+ 1 119.0855 -3.08
  121.1008 C9H13+ 1 121.1012 -3.35
  123.0799 C8H11O+ 1 123.0804 -4.03
  139.1113 C9H15O+ 1 139.1117 -3.3
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0382 69243.1 86
  79.0539 213179.2 266
  81.0696 70789.6 88
  83.0488 356034.1 445
  91.0539 106243.4 132
  93.0696 406042.4 507
  95.0488 42571.3 53
  95.0852 156227.4 195
  96.0566 37588.7 46
  97.0645 714335.4 892
  105.0695 261354.1 326
  106.0773 35587.9 44
  109.0646 12583.3 15
  109.1008 19359.5 24
  110.0723 26552.8 33
  111.08 32621.5 40
  119.0852 37475.4 46
  121.1008 335587.2 419
  123.0799 9154.5 11
  139.1113 799194.1 999
//