ACCESSION: MSBNK-NaToxAq-NA000045
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 8.532 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 139.1119
MS$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$SPLASH: splash10-00kr-9800000000-bf3db45eb3d7696caebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.6
  57.0696 C4H9+ 1 57.0699 -4.56
  59.0489 C3H7O+ 1 59.0491 -4.05
  67.0541 C5H7+ 1 67.0542 -2.16
  69.0333 C4H5O+ 1 69.0335 -2.57
  79.0541 C6H7+ 1 79.0542 -1.39
  81.0698 C6H9+ 1 81.0699 -0.7
  83.0491 C5H7O+ 1 83.0491 -0.87
  91.0543 C7H7+ 1 91.0542 0.55
  93.0699 C7H9+ 1 93.0699 -0.25
  95.0855 C7H11+ 1 95.0855 -0.23
  97.0648 C6H9O+ 1 97.0648 -0.28
  105.0698 C8H9+ 1 105.0699 -0.63
  109.1011 C8H13+ 1 109.1012 -0.4
  111.0804 C7H11O+ 1 111.0804 -0.41
  111.117 C8H15+ 1 111.1168 1.78
  119.0853 C9H11+ 1 119.0855 -2.25
  121.1011 C9H13+ 1 121.1012 -0.97
  133.0756 C8H9N2+ 1 133.076 -3.29
  139.1115 C9H15O+ 1 139.1117 -1.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0176 14965.6 4
  57.0696 81457.3 23
  59.0489 64354 18
  67.0541 14347.5 4
  69.0333 2794774.5 798
  79.0541 69174.1 19
  81.0698 47320 13
  83.0491 327303.8 93
  91.0543 19175.5 5
  93.0699 265828.6 75
  95.0855 164567.5 47
  97.0648 527032.6 150
  105.0698 100108 28
  109.1011 20298.7 5
  111.0804 35803.1 10
  111.117 7512.1 2
  119.0853 16791.5 4
  121.1011 476557.2 136
  133.0756 8786.8 2
  139.1115 3496790.8 999
//