MassBank Record: NA000061



 Isophorone; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000061
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 160%; 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 160 % (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-9500000000-2f6394b9dd38085a0fd3 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 81.0695 C6H9+ 1 81.0699 -4.14 83.0488 C5H7O+ 1 83.0491 -3.75 91.0539 C7H7+ 1 91.0542 -3.79 93.0695 C7H9+ 1 93.0699 -3.94 94.041 C6H6O+ 1 94.0413 -3.39 95.0488 C6H7O+ 1 95.0491 -3.57 97.0645 C6H9O+ 1 97.0648 -3.5 103.0539 C8H7+ 1 103.0542 -3.1 105.0444 C6H5N2+ 1 105.0447 -3.4 105.0695 C8H9+ 1 105.0699 -3.6 107.0488 C7H7O+ 1 107.0491 -3.45 109.0643 C7H9O+ 1 109.0648 -4.12 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 81.0695 23012 83 83.0488 6685 24 91.0539 276929.6 999 93.0695 10192.1 36 94.041 28710.5 103 95.0488 139572 503 97.0645 9692.3 34 103.0539 27517.8 99 105.0444 205761.8 742 105.0695 32779.7 118 107.0488 8925.1 32 109.0643 29074.4 104 //