ACCESSION: MSBNK-NaToxAq-NA000043
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 139.1119
MS$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$SPLASH: splash10-000i-4900000000-8c6ea7433c2043274444
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.33
  59.0489 C3H7O+ 1 59.0491 -4.51
  69.0333 C4H5O+ 1 69.0335 -3.01
  79.0542 C6H7+ 1 79.0542 -0.71
  81.0698 C6H9+ 1 81.0699 -1.26
  83.049 C5H7O+ 1 83.0491 -1.24
  91.0543 C7H7+ 1 91.0542 0.3
  93.0698 C7H9+ 1 93.0699 -0.74
  95.0855 C7H11+ 1 95.0855 -0.71
  97.0647 C6H9O+ 1 97.0648 -0.67
  97.1011 C7H13+ 1 97.1012 -0.6
  105.0698 C8H9+ 1 105.0699 -0.7
  109.101 C8H13+ 1 109.1012 -1.3
  111.0804 C7H11O+ 1 111.0804 -0.06
  119.085 C9H11+ 1 119.0855 -4.23
  121.101 C9H13+ 1 121.1012 -1.42
  139.1115 C9H15O+ 1 139.1117 -1.94
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.0176 8074 1
  59.0489 34564.4 6
  69.0333 2024801.5 387
  79.0542 25085.5 4
  81.0698 33629.4 6
  83.049 210505.5 40
  91.0543 8030.4 1
  93.0698 129406 24
  95.0855 112779.5 21
  97.0647 315798.4 60
  97.1011 16545.5 3
  105.0698 31019.1 5
  109.101 9759.7 1
  111.0804 20090 3
  119.085 5248.9 1
  121.101 375158.9 71
  139.1115 5220732 999
//