ACCESSION: MSBNK-UFZ-WANA126825AF82PH
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-002e-9400000000-17387ec6763adec7cffc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -4.17
  79.0539 C6H7+ 1 79.0542 -3.93
  81.0696 C6H9+ 1 81.0699 -3.89
  83.0488 C5H7O+ 1 83.0491 -3.76
  91.0539 C7H7+ 1 91.0542 -3.33
  93.0696 C7H9+ 1 93.0699 -3.28
  95.0488 C6H7O+ 1 95.0491 -3.3
  95.0852 C7H11+ 1 95.0855 -3.15
  96.0567 C6H8O+ 1 96.057 -3.28
  97.0645 C6H9O+ 1 97.0648 -3.4
  105.0695 C8H9+ 1 105.0699 -3.35
  106.0774 C8H10+ 1 106.0777 -3.17
  109.0644 C7H9O+ 1 109.0648 -3.23
  109.1008 C8H13+ 1 109.1012 -3.38
  110.0722 C7H10O+ 1 110.0726 -3.61
  111.0801 C7H11O+ 1 111.0804 -3.23
  119.0852 C9H11+ 1 119.0855 -2.76
  121.1008 C9H13+ 1 121.1012 -3.35
  123.0799 C8H11O+ 1 123.0804 -4.34
  139.1113 C9H15O+ 1 139.1117 -2.97
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0383 121506.9 259
  79.0539 230945.3 493
  81.0696 61025.1 130
  83.0488 244370.4 522
  91.0539 143118.7 305
  93.0696 289856 619
  95.0488 64015.4 136
  95.0852 92595.4 197
  96.0567 47619.9 101
  97.0645 467611.2 999
  105.0695 227954.5 486
  106.0774 34210.4 73
  109.0644 20047 42
  109.1008 12436.3 26
  110.0722 26420.1 56
  111.0801 17393.9 37
  119.0852 30577.9 65
  121.1008 175782.1 375
  123.0799 6747 14
  139.1113 245972.6 525
//