ACCESSION: MSBNK-NaToxAq-NA000042
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-000i-2900000000-290807bafa4b5d1cea40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.054 C4H7+ 1 55.0542 -4.68
  57.0696 C4H9+ 1 57.0699 -4.15
  69.0333 C4H5O+ 1 69.0335 -2.35
  79.0543 C6H7+ 1 79.0542 0.54
  81.0699 C6H9+ 1 81.0699 -0.23
  83.0491 C5H7O+ 1 83.0491 -0.5
  93.0699 C7H9+ 1 93.0699 0.32
  95.0855 C7H11+ 1 95.0855 -0.07
  97.0648 C6H9O+ 1 97.0648 -0.04
  97.1011 C7H13+ 1 97.1012 -0.68
  105.0703 C8H9+ 1 105.0699 4.38
  111.0804 C7H11O+ 1 111.0804 0.07
  121.1011 C9H13+ 1 121.1012 -0.66
  139.1115 C9H15O+ 1 139.1117 -1.4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  55.054 22071.4 2
  57.0696 13802.9 1
  69.0333 1759307 207
  79.0543 8906.9 1
  81.0699 26295.6 3
  83.0491 219826.9 25
  93.0699 67632.9 7
  95.0855 155138.9 18
  97.0648 109262.6 12
  97.1011 16953.7 1
  105.0703 9190.9 1
  111.0804 21418.2 2
  121.1011 447198 52
  139.1115 8477700 999
//