ACCESSION: MSBNK-UFZ-WANA1268213166PH
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Isophorone
CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₄O
CH$EXACT_MASS: 138.104465068
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
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 8.537 min

MS$FOCUSED_ION: BASE_PEAK 139.1116
MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25312300
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 3.11.2

PK$SPLASH: splash10-000i-6900000000-a1a127b9d02c4ce33802
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0382 C6H5+ 1 77.0386 -4.27
  79.0539 C6H7+ 1 79.0542 -3.93
  81.0696 C6H9+ 1 81.0699 -3.8
  83.0488 C5H7O+ 1 83.0491 -3.86
  91.0539 C7H7+ 1 91.0542 -3.5
  93.0696 C7H9+ 1 93.0699 -3.28
  95.0488 C6H7O+ 1 95.0491 -3.38
  95.0852 C7H11+ 1 95.0855 -3.31
  96.0566 C6H8O+ 1 96.057 -3.91
  97.0645 C6H9O+ 1 97.0648 -3.4
  105.0695 C8H9+ 1 105.0699 -3.28
  106.0773 C8H10+ 1 106.0777 -4.25
  109.1008 C8H13+ 1 109.1012 -3.1
  110.0722 C7H10O+ 1 110.0726 -3.41
  111.08 C7H11O+ 1 111.0804 -3.71
  119.0851 C9H11+ 1 119.0855 -3.6
  121.1008 C9H13+ 1 121.1012 -3.29
  123.0802 C8H11O+ 1 123.0804 -1.74
  139.1113 C9H15O+ 1 139.1117 -3.19
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  77.0382 35852.3 18
  79.0539 126078.6 65
  81.0696 62313.4 32
  83.0488 384434.9 201
  91.0539 54726.4 28
  93.0696 379491 198
  95.0488 22760.2 11
  95.0852 175857.3 91
  96.0566 24650.6 12
  97.0645 703171.4 367
  105.0695 177315.6 92
  106.0773 16425.8 8
  109.1008 17791.6 9
  110.0722 15367.9 8
  111.08 36895.4 19
  119.0851 24959.1 13
  121.1008 467680.6 244
  123.0802 6286 3
  139.1113 1910020 999
//