MassBank Record: NA000060



 Isophorone; LC-ESI-ITFT; MS2; CE: 150%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000060
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 150%; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 6296
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.532 min AC$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-ba17fb8ad117c3561a20 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0383 C6H5+ 1 77.0386 -3.47 78.0462 C6H6+ 1 78.0464 -3.12 79.054 C6H7+ 1 79.0542 -2.97 80.0619 C6H8+ 1 80.0621 -2.44 81.0333 C5H5O+ 1 81.0335 -2.3 81.0697 C6H9+ 1 81.0699 -2.78 83.0489 C5H7O+ 1 83.0491 -2.6 91.0541 C7H7+ 1 91.0542 -1.46 93.0698 C7H9+ 1 93.0699 -1.11 94.0412 C6H6O+ 1 94.0413 -1.27 95.049 C6H7O+ 1 95.0491 -1.27 96.0569 C6H8O+ 1 96.057 -0.64 97.0647 C6H9O+ 1 97.0648 -1.3 103.0541 C8H7+ 1 103.0542 -1.13 105.0446 C6H5N2+ 1 105.0447 -1.18 105.0698 C8H9+ 1 105.0699 -0.66 106.0779 C8H10+ 1 106.0777 2.27 107.0489 C7H7O+ 1 107.0491 -2 109.0646 C7H9O+ 1 109.0648 -2.06 119.0855 C9H11+ 1 119.0855 -0.59 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 77.0383 403812.5 999 78.0462 20015.4 49 79.054 199741.6 494 80.0619 7230.2 17 81.0333 16520.5 40 81.0697 46625.3 115 83.0489 18108.7 44 91.0541 382382.9 945 93.0698 20453.5 50 94.0412 26863 66 95.049 207182.5 512 96.0569 10697.9 26 97.0647 22513.3 55 103.0541 46600.8 115 105.0446 261754.8 647 105.0698 50344.2 124 106.0779 9305.6 23 107.0489 8983.8 22 109.0646 47703.4 118 119.0855 6399.6 15 //