ACCESSION: MSBNK-NaToxAq-NA000060
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 139.1118
MS$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$SPLASH: splash10-056u-9200000000-ba17fb8ad117c3561a20
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.47
  78.0462 C6H6+ 1 78.0464 -3.12
  79.054 C6H7+ 1 79.0542 -2.97
  80.0619 C6H8+ 1 80.0621 -2.44
  81.0333 C5H5O+ 1 81.0335 -2.3
  81.0697 C6H9+ 1 81.0699 -2.78
  83.0489 C5H7O+ 1 83.0491 -2.6
  91.0541 C7H7+ 1 91.0542 -1.46
  93.0698 C7H9+ 1 93.0699 -1.11
  94.0412 C6H6O+ 1 94.0413 -1.27
  95.049 C6H7O+ 1 95.0491 -1.27
  96.0569 C6H8O+ 1 96.057 -0.64
  97.0647 C6H9O+ 1 97.0648 -1.3
  103.0541 C8H7+ 1 103.0542 -1.13
  105.0446 C6H5N2+ 1 105.0447 -1.18
  105.0698 C8H9+ 1 105.0699 -0.66
  106.0779 C8H10+ 1 106.0777 2.27
  107.0489 C7H7O+ 1 107.0491 -2
  109.0646 C7H9O+ 1 109.0648 -2.06
  119.0855 C9H11+ 1 119.0855 -0.59
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0383 403812.5 999
  78.0462 20015.4 49
  79.054 199741.6 494
  80.0619 7230.2 17
  81.0333 16520.5 40
  81.0697 46625.3 115
  83.0489 18108.7 44
  91.0541 382382.9 945
  93.0698 20453.5 50
  94.0412 26863 66
  95.049 207182.5 512
  96.0569 10697.9 26
  97.0647 22513.3 55
  103.0541 46600.8 115
  105.0446 261754.8 647
  105.0698 50344.2 124
  106.0779 9305.6 23
  107.0489 8983.8 22
  109.0646 47703.4 118
  119.0855 6399.6 15
//