MassBank Record: NA000052



 Isophorone; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000052
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 75%; 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 CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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 8.577 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$SPLASH: splash10-014i-9200000000-a1d7d15e0c7afb33939c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.054 C5H7+ 1 67.0542 -3.8 69.0332 C4H5O+ 1 69.0335 -3.79 79.0541 C6H7+ 1 79.0542 -1.65 81.0697 C6H9+ 1 81.0699 -1.66 83.049 C5H7O+ 1 83.0491 -1.66 91.0543 C7H7+ 1 91.0542 0.27 93.0698 C7H9+ 1 93.0699 -0.55 95.0855 C7H11+ 1 95.0855 -0.72 97.0647 C6H9O+ 1 97.0648 -0.72 97.1011 C7H13+ 1 97.1012 -0.49 105.0697 C8H9+ 1 105.0699 -1.4 109.1012 C8H13+ 1 109.1012 -0.21 111.0804 C7H11O+ 1 111.0804 -0.44 111.1168 C8H15+ 1 111.1168 -0.45 119.0854 C9H11+ 1 119.0855 -0.69 121.101 C9H13+ 1 121.1012 -1.35 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.054 5857.7 1 69.0332 3317879.2 999 79.0541 18943.5 5 81.0697 50244.8 15 83.049 454294.3 136 91.0543 5661.5 1 93.0698 154655 46 95.0855 327988.6 98 97.0647 241782.1 72 97.1011 36083 10 105.0697 15758.3 4 109.1012 13713.8 4 111.0804 63402.8 19 111.1168 13110.4 3 119.0854 4691.2 1 121.101 961884 289 //

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