ACCESSION: MSBNK-NaToxAq-NA000062
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 8.610 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 139.1114
MS$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$SPLASH: splash10-00dj-9700000000-5edc5b2883297c58bab1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0539 C6H7+ 1 79.0542 -4.32
  81.0695 C6H9+ 1 81.0699 -4.43
  83.0488 C5H7O+ 1 83.0491 -4.58
  93.0695 C7H9+ 1 93.0699 -3.53
  95.0852 C7H11+ 1 95.0855 -3.5
  97.0645 C6H9O+ 1 97.0648 -3.35
  97.1008 C7H13+ 1 97.1012 -3.51
  105.0694 C8H9+ 1 105.0699 -4.11
  111.08 C7H11O+ 1 111.0804 -3.61
  111.1166 C8H15+ 1 111.1168 -2.31
  121.1006 C9H13+ 1 121.1012 -4.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  79.0539 9750.5 14
  81.0695 34152.7 52
  83.0488 324729.5 494
  93.0695 99461 151
  95.0852 208924.5 318
  97.0645 161991.9 246
  97.1008 25337.5 38
  105.0694 6960 10
  111.08 45007.4 68
  111.1166 10852.1 16
  121.1006 655867.9 999
//