MassBank Record: NA000059



 Isophorone; LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000059
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (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: splash10-00dj-9700000000-36f14b5a2a3cdb7990ae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.054 C5H7+ 1 67.0542 -3.86 79.054 C6H7+ 1 79.0542 -3.35 81.0696 C6H9+ 1 81.0699 -2.87 83.0489 C5H7O+ 1 83.0491 -2.69 93.0697 C7H9+ 1 93.0699 -1.44 95.0854 C7H11+ 1 95.0855 -1.36 97.0647 C6H9O+ 1 97.0648 -1.3 97.101 C7H13+ 1 97.1012 -1.38 105.0697 C8H9+ 1 105.0699 -1.53 109.1012 C8H13+ 1 109.1012 0.52 111.0803 C7H11O+ 1 111.0804 -1.49 111.1165 C8H15+ 1 111.1168 -3.01 121.101 C9H13+ 1 121.1012 -1.79 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 67.054 5488.4 5 79.054 16731.4 18 81.0696 52195.5 56 83.0489 444188.8 478 93.0697 150961.2 162 95.0854 304087.9 327 97.0647 226637.6 244 97.101 31200.6 33 105.0697 14587.3 15 109.1012 14543.1 15 111.0803 57952.6 62 111.1165 10754.9 11 121.101 927156.7 999 //