ACCESSION: MSBNK-NaToxAq-NA003718
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-014i-9100000000-c7b73dc436a20a0f7a84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.44
  69.0335 C4H5O+ 1 69.0335 -0.11
  77.0385 C6H5+ 1 77.0386 -0.58
  79.0543 C6H7+ 1 79.0542 0.52
  83.0491 C5H7O+ 1 83.0491 -0.34
  91.0543 C7H7+ 1 91.0542 0.72
  93.0698 C7H9+ 1 93.0699 -0.57
  95.0493 C6H7O+ 1 95.0491 2.09
  96.0571 C6H8O+ 1 96.057 1.83
  97.0648 C6H9O+ 1 97.0648 0.02
  103.0542 C8H7+ 1 103.0542 0.12
  105.0698 C8H9+ 1 105.0699 -0.31
  109.0647 C7H9O+ 1 109.0648 -1.03
  121.1013 C9H13+ 1 121.1012 1.17
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0543 2071.6 49
  69.0335 42127.8 999
  77.0385 7247.2 171
  79.0543 8989.4 213
  83.0491 4403.2 104
  91.0543 8388.7 198
  93.0698 5602.7 132
  95.0493 2546.6 60
  96.0571 1472.7 34
  97.0648 8644.7 204
  103.0542 1481.8 35
  105.0698 5574 132
  109.0647 1668.9 39
  121.1013 1577.4 37
//