ACCESSION: MSBNK-NaToxAq-NA000057
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 95%; 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 CID
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 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$FOCUSED_ION: BASE_PEAK 139.1118
MS$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$SPLASH: splash10-00dj-9700000000-2689eb1234da22c8b3a7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.88
  79.0541 C6H7+ 1 79.0542 -1.91
  81.0697 C6H9+ 1 81.0699 -2.78
  83.0489 C5H7O+ 1 83.0491 -2.6
  93.0697 C7H9+ 1 93.0699 -1.44
  95.0854 C7H11+ 1 95.0855 -1.28
  97.0647 C6H9O+ 1 97.0648 -1.22
  97.1011 C7H13+ 1 97.1012 -1.15
  105.0695 C8H9+ 1 105.0699 -3.27
  109.1008 C8H13+ 1 109.1012 -3.39
  111.0803 C7H11O+ 1 111.0804 -1.35
  111.1167 C8H15+ 1 111.1168 -1.56
  119.0853 C9H11+ 1 119.0855 -2.26
  121.101 C9H13+ 1 121.1012 -1.67
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  67.0539 6372.7 6
  79.0541 16318.3 15
  81.0697 58661.2 56
  83.0489 473522.5 456
  93.0697 156923.1 151
  95.0854 352845.6 340
  97.0647 253138.3 244
  97.1011 42513.2 41
  105.0695 11031.8 10
  109.1008 10556.3 10
  111.0803 66968.9 64
  111.1167 14721.8 14
  119.0853 5573.6 5
  121.101 1035460.2 999
//