ACCESSION: MSBNK-NaToxAq-NA003714
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$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$SPLASH: splash10-014i-9200000000-ab52fdd5eb8e94607c71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -2.62
  67.0539 C5H7+ 1 67.0542 -4.34
  69.0334 C4H5O+ 1 69.0335 -0.77
  77.0385 C6H5+ 1 77.0386 -0.68
  79.0542 C6H7+ 1 79.0542 -0.35
  81.0698 C6H9+ 1 81.0699 -0.62
  83.0491 C5H7O+ 1 83.0491 -0.53
  91.0541 C7H7+ 1 91.0542 -1.13
  93.0699 C7H9+ 1 93.0699 -0.24
  95.0492 C6H7O+ 1 95.0491 0.65
  95.0854 C7H11+ 1 95.0855 -1.13
  97.0647 C6H9O+ 1 97.0648 -0.61
  103.0543 C8H7+ 1 103.0542 0.71
  105.0698 C8H9+ 1 105.0699 -0.53
  106.0777 C8H10+ 1 106.0777 0.06
  110.0724 C7H10O+ 1 110.0726 -2.19
  119.0852 C9H11+ 1 119.0855 -2.61
  121.1011 C9H13+ 1 121.1012 -0.53
  139.1117 C9H15O+ 1 139.1117 -0.3
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0541 1368.8 17
  67.0539 1270.6 16
  69.0334 76982.4 999
  77.0385 2899.8 37
  79.0542 8349.3 108
  81.0698 1551.5 20
  83.0491 10347.3 134
  91.0541 6309.6 81
  93.0699 12805.8 166
  95.0492 1969.1 25
  95.0854 4157.9 53
  97.0647 27086.9 351
  103.0543 1494.5 19
  105.0698 8638.5 112
  106.0777 1425.8 18
  110.0724 1624 21
  119.0852 1899.7 24
  121.1011 10317.2 133
  139.1117 16814.2 218
//