ACCESSION: MSBNK-NaToxAq-NA003716
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-014i-9100000000-f52d09338b5f90077711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 0.78
  67.0542 C5H7+ 1 67.0542 -0.24
  69.0335 C4H5O+ 1 69.0335 -0.55
  77.0386 C6H5+ 1 77.0386 0.51
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.41
  83.0491 C5H7O+ 1 83.0491 -0.07
  91.0541 C7H7+ 1 91.0542 -1.04
  93.0698 C7H9+ 1 93.0699 -0.57
  95.0489 C6H7O+ 1 95.0491 -2.57
  95.0858 C7H11+ 1 95.0855 2.72
  96.057 C6H8O+ 1 96.057 0.25
  97.0647 C6H9O+ 1 97.0648 -0.45
  103.0542 C8H7+ 1 103.0542 -0.7
  105.0698 C8H9+ 1 105.0699 -0.6
  106.0776 C8H10+ 1 106.0777 -0.52
  109.0645 C7H9O+ 1 109.0648 -2.99
  119.0855 C9H11+ 1 119.0855 -0.3
  121.1012 C9H13+ 1 121.1012 0.41
  139.1118 C9H15O+ 1 139.1117 0.47
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  55.0543 1061.4 18
  67.0542 1917.3 34
  69.0335 55967.6 999
  77.0386 4772.6 85
  79.0543 8209.8 146
  81.0699 2244.5 40
  83.0491 7915.3 141
  91.0541 6138.2 109
  93.0698 10917.9 194
  95.0489 1795.5 32
  95.0858 2685.8 47
  96.057 1476.8 26
  97.0647 14470.9 258
  103.0542 1593.9 28
  105.0698 9516.4 169
  106.0776 1269 22
  109.0645 1195.2 21
  119.0855 1325.4 23
  121.1012 5373.2 95
  139.1118 5682.5 101
//