MassBank Record: NA000063



 Isophorone; LC-ESI-ITFT; MS2; CE: 170%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000063
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 170%; 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 170 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.610 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 139.1114 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: splash10-052f-9400000000-2c8fb4690e92b431aa81 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 79.0538 C6H7+ 1 79.0542 -5 81.0331 C5H5O+ 1 81.0335 -4.6 81.0695 C6H9+ 1 81.0699 -4.9 83.0488 C5H7O+ 1 83.0491 -3.66 91.0539 C7H7+ 1 91.0542 -3.88 94.041 C6H6O+ 1 94.0413 -3.47 95.0488 C6H7O+ 1 95.0491 -3.73 103.054 C8H7+ 1 103.0542 -2.59 105.0443 C6H5N2+ 1 105.0447 -3.69 105.0695 C8H9+ 1 105.0699 -3.31 107.0487 C7H7O+ 1 107.0491 -3.67 109.0643 C7H9O+ 1 109.0648 -4.61 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 79.0538 89248.8 369 81.0331 11462.5 47 81.0695 19911.5 82 83.0488 3345.1 13 91.0539 241009 999 94.041 35307.6 146 95.0488 103353.4 428 103.054 14071.9 58 105.0443 173224.4 718 105.0695 16274 67 107.0487 9706.6 40 109.0643 16881 69 //