ACCESSION: MSBNK-NaToxAq-NA000046
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-014r-9400000000-7e189a2653a4af858695
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.39
  69.0332 C4H5O+ 1 69.0335 -4.48
  77.0384 C6H5+ 1 77.0386 -2.93
  79.054 C6H7+ 1 79.0542 -2.51
  81.0697 C6H9+ 1 81.0699 -2.3
  83.049 C5H7O+ 1 83.0491 -2.28
  91.0541 C7H7+ 1 91.0542 -1.6
  93.0698 C7H9+ 1 93.0699 -1.31
  95.049 C6H7O+ 1 95.0491 -1.35
  95.0854 C7H11+ 1 95.0855 -1.28
  96.0568 C6H8O+ 1 96.057 -1.85
  97.0647 C6H9O+ 1 97.0648 -1.33
  103.0537 C8H7+ 1 103.0542 -4.71
  105.0698 C8H9+ 1 105.0699 -1.2
  106.0775 C8H10+ 1 106.0777 -2.19
  109.1011 C8H13+ 1 109.1012 -1.09
  110.0725 C7H10O+ 1 110.0726 -1.42
  111.0802 C7H11O+ 1 111.0804 -1.76
  119.0853 C9H11+ 1 119.0855 -1.86
  121.101 C9H13+ 1 121.1012 -1.59
  123.0804 C8H11O+ 1 123.0804 -0.08
  124.0877 C8H12O+ 1 124.0883 -4.77
  133.0758 C8H9N2+ 1 133.076 -1.69
  139.1115 C9H15O+ 1 139.1117 -1.84
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  67.0539 32129 9
  69.0332 3304494.2 999
  77.0384 35852.3 10
  79.054 126078.6 38
  81.0697 62313.4 18
  83.049 384434.9 116
  91.0541 54726.4 16
  93.0698 379491 114
  95.049 22760.2 6
  95.0854 175857.3 53
  96.0568 24650.6 7
  97.0647 703171.4 212
  103.0537 7518.2 2
  105.0698 177315.6 53
  106.0775 16425.8 4
  109.1011 17791.6 5
  110.0725 15367.9 4
  111.0802 36895.4 11
  119.0853 24959.1 7
  121.101 467680.6 141
  123.0804 6286 1
  124.0877 6216 1
  133.0758 14385.4 4
  139.1115 1910020 577
//