ACCESSION: MSBNK-NaToxAq-NA000058
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal)
AC$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$SPLASH: splash10-056u-9200000000-2bdf7533eaa6c666a7e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.57
  78.0461 C6H6+ 1 78.0464 -3.31
  79.054 C6H7+ 1 79.0542 -3.16
  80.0618 C6H8+ 1 80.0621 -3.01
  81.0333 C5H5O+ 1 81.0335 -2.68
  81.0696 C6H9+ 1 81.0699 -3.16
  83.0489 C5H7O+ 1 83.0491 -2.6
  91.0541 C7H7+ 1 91.0542 -1.62
  93.0698 C7H9+ 1 93.0699 -1.36
  94.0413 C6H6O+ 1 94.0413 -0.7
  95.049 C6H7O+ 1 95.0491 -1.51
  96.0568 C6H8O+ 1 96.057 -1.67
  97.0647 C6H9O+ 1 97.0648 -1.45
  103.0541 C8H7+ 1 103.0542 -1.5
  105.0446 C6H5N2+ 1 105.0447 -1.33
  105.0698 C8H9+ 1 105.0699 -1.09
  106.0774 C8H10+ 1 106.0777 -2.55
  107.0489 C7H7O+ 1 107.0491 -2.35
  109.0646 C7H9O+ 1 109.0648 -1.71
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0383 470581.2 999
  78.0461 19016.4 40
  79.054 249996.4 530
  80.0618 8554.2 18
  81.0333 16224.8 34
  81.0696 53698.5 113
  83.0489 41328 87
  91.0541 430746.7 914
  93.0698 40630.2 86
  94.0413 16175.1 34
  95.049 238230.9 505
  96.0568 24126.1 51
  97.0647 54716.3 116
  103.0541 60992.4 129
  105.0446 280667.4 595
  105.0698 83499.3 177
  106.0774 11042.5 23
  107.0489 13692.2 29
  109.0646 66558.1 141
//