ACCESSION: MSBNK-NaToxAq-NA003715
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2336

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.704 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$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 2.14.1

PK$SPLASH: splash10-014i-9100000000-e090ba8e4152bf98db14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0541 C5H7+ 1 67.0542 -1.83
  69.0335 C4H5O+ 1 69.0335 -0.33
  77.0386 C6H5+ 1 77.0386 0.81
  79.0542 C6H7+ 1 79.0542 0.04
  81.0698 C6H9+ 1 81.0699 -0.72
  83.0491 C5H7O+ 1 83.0491 -0.43
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0699 C7H9+ 1 93.0699 -0.24
  95.0492 C6H7O+ 1 95.0491 0.49
  95.0855 C7H11+ 1 95.0855 -0.01
  96.0571 C6H8O+ 1 96.057 1.12
  97.0648 C6H9O+ 1 97.0648 0.02
  105.0699 C8H9+ 1 105.0699 -0.09
  110.0725 C7H10O+ 1 110.0726 -0.8
  121.101 C9H13+ 1 121.1012 -1.22
  139.1117 C9H15O+ 1 139.1117 -0.41
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.0541 2297.8 33
  69.0335 68980.6 999
  77.0386 5574.5 80
  79.0542 8017.4 116
  81.0698 1379 19
  83.0491 8297.1 120
  91.0542 4825.8 69
  93.0699 11647.2 168
  95.0492 1607 23
  95.0855 2403.3 34
  96.0571 1305.5 18
  97.0648 19864.1 287
  105.0699 9989.1 144
  110.0725 1402.2 20
  121.101 7296.8 105
  139.1117 10812.2 156
//