ACCESSION: MSBNK-NaToxAq-NA000055
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 8.577 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$SPLASH: splash10-016r-9100000000-c76958e522f0f79cf39f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.48
  69.0332 C4H5O+ 1 69.0335 -4.35
  69.0696 C5H9+ 1 69.0699 -4.46
  77.0383 C6H5+ 1 77.0386 -3.04
  78.0461 C6H6+ 1 78.0464 -3.6
  79.054 C6H7+ 1 79.0542 -2.62
  81.0333 C5H5O+ 1 81.0335 -1.74
  81.0697 C6H9+ 1 81.0699 -2.51
  83.049 C5H7O+ 1 83.0491 -2.12
  91.0541 C7H7+ 1 91.0542 -1.57
  93.0697 C7H9+ 1 93.0699 -1.46
  94.0411 C6H6O+ 1 94.0413 -2.61
  95.049 C6H7O+ 1 95.0491 -1.43
  95.0854 C7H11+ 1 95.0855 -1.28
  96.0568 C6H8O+ 1 96.057 -1.7
  97.0647 C6H9O+ 1 97.0648 -1.43
  103.0541 C8H7+ 1 103.0542 -1.56
  105.0445 C6H5N2+ 1 105.0447 -1.71
  105.0697 C8H9+ 1 105.0699 -1.62
  106.0776 C8H10+ 1 106.0777 -1.4
  109.0646 C7H9O+ 1 109.0648 -1.81
  110.0725 C7H10O+ 1 110.0726 -1.46
  119.0853 C9H11+ 1 119.0855 -2.22
  121.101 C9H13+ 1 121.1012 -1.67
  133.0759 C8H9N2+ 1 133.076 -0.87
  139.1117 C9H15O+ 1 139.1117 -0.05
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0539 71375.1 80
  69.0332 884049.6 999
  69.0696 50595.2 57
  77.0383 253150.8 286
  78.0461 4533.1 5
  79.054 212265.8 239
  81.0333 5914.8 6
  81.0697 41456.1 46
  83.049 68147.4 77
  91.0541 237191.2 268
  93.0697 83912.2 94
  94.0411 4088.1 4
  95.049 133497.1 150
  95.0854 16368.6 18
  96.0568 34684.6 39
  97.0647 113830.4 128
  103.0541 46592.5 52
  105.0445 132065.7 149
  105.0697 98025.6 110
  106.0776 24146.3 27
  109.0646 40560.1 45
  110.0725 8408.5 9
  119.0853 15358.3 17
  121.101 14676 16
  133.0759 3130.8 3
  139.1117 3134.3 3
//