ACCESSION: MSBNK-NaToxAq-NA000048
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 80%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-014i-9200000000-9eb5a68c2c9acad6e44c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.28
  69.0332 C4H5O+ 1 69.0335 -4.48
  77.0383 C6H5+ 1 77.0386 -3.13
  79.054 C6H7+ 1 79.0542 -2.6
  81.0697 C6H9+ 1 81.0699 -2.39
  83.049 C5H7O+ 1 83.0491 -2.28
  91.0541 C7H7+ 1 91.0542 -1.68
  93.0697 C7H9+ 1 93.0699 -1.47
  95.049 C6H7O+ 1 95.0491 -1.11
  95.0854 C7H11+ 1 95.0855 -1.52
  96.0568 C6H8O+ 1 96.057 -1.93
  97.0647 C6H9O+ 1 97.0648 -1.41
  103.0538 C8H7+ 1 103.0542 -3.68
  105.0446 C6H5N2+ 1 105.0447 -1.65
  105.0697 C8H9+ 1 105.0699 -1.34
  106.0775 C8H10+ 1 106.0777 -1.69
  109.0648 C7H9O+ 1 109.0648 0.11
  109.101 C8H13+ 1 109.1012 -1.44
  110.0725 C7H10O+ 1 110.0726 -0.8
  111.0803 C7H11O+ 1 111.0804 -1.62
  119.0854 C9H11+ 1 119.0855 -1.35
  121.101 C9H13+ 1 121.1012 -1.65
  123.0801 C8H11O+ 1 123.0804 -2.38
  124.0883 C8H12O+ 1 124.0883 0.15
  133.0758 C8H9N2+ 1 133.076 -1.92
  139.1115 C9H15O+ 1 139.1117 -1.95
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0539 54179.6 17
  69.0332 3179300.2 999
  77.0383 69243.1 21
  79.054 213179.2 66
  81.0697 70789.6 22
  83.049 356034.1 111
  91.0541 106243.4 33
  93.0697 406042.4 127
  95.049 42571.3 13
  95.0854 156227.4 49
  96.0568 37588.7 11
  97.0647 714335.4 224
  103.0538 18019.4 5
  105.0446 24838.8 7
  105.0697 261354.1 82
  106.0775 35587.9 11
  109.0648 12583.3 3
  109.101 19359.5 6
  110.0725 26552.8 8
  111.0803 32621.5 10
  119.0854 37475.4 11
  121.101 335587.2 105
  123.0801 9154.5 2
  124.0883 8381.9 2
  133.0758 17079.1 5
  139.1115 799194.1 251
//