MassBank Record: NA000058



 Isophorone; LC-ESI-ITFT; MS2; CE: 140%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000058
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 140%; 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 140 % (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-9200000000-2bdf7533eaa6c666a7e4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0383 C6H5+ 1 77.0386 -3.57 78.0461 C6H6+ 1 78.0464 -3.31 79.054 C6H7+ 1 79.0542 -3.16 80.0618 C6H8+ 1 80.0621 -3.01 81.0333 C5H5O+ 1 81.0335 -2.68 81.0696 C6H9+ 1 81.0699 -3.16 83.0489 C5H7O+ 1 83.0491 -2.6 91.0541 C7H7+ 1 91.0542 -1.62 93.0698 C7H9+ 1 93.0699 -1.36 94.0413 C6H6O+ 1 94.0413 -0.7 95.049 C6H7O+ 1 95.0491 -1.51 96.0568 C6H8O+ 1 96.057 -1.67 97.0647 C6H9O+ 1 97.0648 -1.45 103.0541 C8H7+ 1 103.0542 -1.5 105.0446 C6H5N2+ 1 105.0447 -1.33 105.0698 C8H9+ 1 105.0699 -1.09 106.0774 C8H10+ 1 106.0777 -2.55 107.0489 C7H7O+ 1 107.0491 -2.35 109.0646 C7H9O+ 1 109.0648 -1.71 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 77.0383 470581.2 999 78.0461 19016.4 40 79.054 249996.4 530 80.0618 8554.2 18 81.0333 16224.8 34 81.0696 53698.5 113 83.0489 41328 87 91.0541 430746.7 914 93.0698 40630.2 86 94.0413 16175.1 34 95.049 238230.9 505 96.0568 24126.1 51 97.0647 54716.3 116 103.0541 60992.4 129 105.0446 280667.4 595 105.0698 83499.3 177 106.0774 11042.5 23 107.0489 13692.2 29 109.0646 66558.1 141 //