ACCESSION: MSBNK-NaToxAq-NA000056
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130 % (nominal)
AC$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$SPLASH: splash10-056u-9200000000-a36d668c0172d6f5e1bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.37
  78.0462 C6H6+ 1 78.0464 -2.73
  79.054 C6H7+ 1 79.0542 -2.97
  80.0618 C6H8+ 1 80.0621 -2.63
  81.0334 C5H5O+ 1 81.0335 -1.45
  81.0697 C6H9+ 1 81.0699 -2.21
  83.0489 C5H7O+ 1 83.0491 -2.41
  91.0541 C7H7+ 1 91.0542 -1.54
  93.0698 C7H9+ 1 93.0699 -1.36
  94.0412 C6H6O+ 1 94.0413 -1.27
  95.049 C6H7O+ 1 95.0491 -1.27
  95.0854 C7H11+ 1 95.0855 -1.36
  96.0569 C6H8O+ 1 96.057 -0.48
  97.0647 C6H9O+ 1 97.0648 -1.14
  103.0541 C8H7+ 1 103.0542 -0.98
  105.0446 C6H5N2+ 1 105.0447 -1.18
  105.0697 C8H9+ 1 105.0699 -1.45
  106.0776 C8H10+ 1 106.0777 -1.11
  107.0491 C7H7O+ 1 107.0491 -0.21
  109.0647 C7H9O+ 1 109.0648 -1.15
  119.0853 C9H11+ 1 119.0855 -2.2
  121.1009 C9H13+ 1 121.1012 -2.42
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  77.0383 428713.7 999
  78.0462 18962.6 44
  79.054 277600.8 646
  80.0618 10150.7 23
  81.0334 10609.1 24
  81.0697 54011.5 125
  83.0489 76843.6 179
  91.0541 404649.6 942
  93.0698 79927.6 186
  94.0412 12539 29
  95.049 238851.4 556
  95.0854 13517 31
  96.0569 32439.3 75
  97.0647 96447.6 224
  103.0541 67829.9 158
  105.0446 246871.6 575
  105.0697 108795.2 253
  106.0776 23171.2 53
  107.0491 8761.4 20
  109.0647 59860.6 139
  119.0853 20940.8 48
  121.1009 7338.2 17
//