ACCESSION: MSBNK-NaToxAq-NA000050
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 8.537 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$SPLASH: splash10-014i-9100000000-149bc87bfab479a6d80b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.62
  69.0332 C4H5O+ 1 69.0335 -4.37
  77.0384 C6H5+ 1 77.0386 -2.83
  79.054 C6H7+ 1 79.0542 -2.51
  81.0697 C6H9+ 1 81.0699 -2.39
  83.049 C5H7O+ 1 83.0491 -2.19
  91.0541 C7H7+ 1 91.0542 -1.43
  93.0698 C7H9+ 1 93.0699 -1.31
  95.049 C6H7O+ 1 95.0491 -1.27
  95.0854 C7H11+ 1 95.0855 -1.12
  96.0568 C6H8O+ 1 96.057 -1.22
  97.0647 C6H9O+ 1 97.0648 -1.33
  103.0541 C8H7+ 1 103.0542 -1.31
  105.0446 C6H5N2+ 1 105.0447 -1.43
  105.0697 C8H9+ 1 105.0699 -1.27
  106.0776 C8H10+ 1 106.0777 -1.11
  109.0647 C7H9O+ 1 109.0648 -1.22
  109.101 C8H13+ 1 109.1012 -1.37
  110.0724 C7H10O+ 1 110.0726 -1.63
  111.0803 C7H11O+ 1 111.0804 -1.28
  119.0854 C9H11+ 1 119.0855 -1.03
  121.101 C9H13+ 1 121.1012 -1.65
  123.0801 C8H11O+ 1 123.0804 -2.69
  133.0756 C8H9N2+ 1 133.076 -3.41
  139.1115 C9H15O+ 1 139.1117 -1.62
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  67.0539 68054.3 30
  69.0332 2263281.5 999
  77.0384 121506.9 53
  79.054 230945.3 101
  81.0697 61025.1 26
  83.049 244370.4 107
  91.0541 143118.7 63
  93.0698 289856 127
  95.049 64015.4 28
  95.0854 92595.4 40
  96.0568 47619.9 21
  97.0647 467611.2 206
  103.0541 28915.4 12
  105.0446 47071.1 20
  105.0697 227954.5 100
  106.0776 34210.4 15
  109.0647 20047 8
  109.101 12436.3 5
  110.0724 26420.1 11
  111.0803 17393.9 7
  119.0854 30577.9 13
  121.101 175782.1 77
  123.0801 6747 2
  133.0756 10578.6 4
  139.1115 245972.6 108
//