MassBank Record: NA000047



 Isophorone; LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000047
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 55%; 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 55 % (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$CHROMATOGRAPHY: RETENTION_TIME 8.537 min AC$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: splash10-014r-9600000000-6b829884f4fab06b3be4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0332 C4H5O+ 1 69.0335 -4.7 79.0541 C6H7+ 1 79.0542 -1.93 81.0697 C6H9+ 1 81.0699 -2.11 83.0489 C5H7O+ 1 83.0491 -2.47 93.0697 C7H9+ 1 93.0699 -1.64 95.0854 C7H11+ 1 95.0855 -1.68 97.0646 C6H9O+ 1 97.0648 -1.56 97.1011 C7H13+ 1 97.1012 -1.18 105.0697 C8H9+ 1 105.0699 -1.49 109.101 C8H13+ 1 109.1012 -1.72 111.0803 C7H11O+ 1 111.0804 -1.28 111.1167 C8H15+ 1 111.1168 -1.22 121.101 C9H13+ 1 121.1012 -1.84 139.1115 C9H15O+ 1 139.1117 -2.06 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 69.0332 3713222 999 79.0541 21058.8 5 81.0697 53415.1 14 83.0489 511220.2 137 93.0697 166744 44 95.0854 362591.4 97 97.0646 271858.6 73 97.1011 40809.9 10 105.0697 17404 4 109.101 14942.9 4 111.0803 74911.1 20 111.1167 14550.8 3 121.101 1069583.6 287 139.1115 2236181.2 601 //