MassBank Record: NA000056



 Isophorone; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000056
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 130%; 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 130 % (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-a36d668c0172d6f5e1bc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0383 C6H5+ 1 77.0386 -3.37 78.0462 C6H6+ 1 78.0464 -2.73 79.054 C6H7+ 1 79.0542 -2.97 80.0618 C6H8+ 1 80.0621 -2.63 81.0334 C5H5O+ 1 81.0335 -1.45 81.0697 C6H9+ 1 81.0699 -2.21 83.0489 C5H7O+ 1 83.0491 -2.41 91.0541 C7H7+ 1 91.0542 -1.54 93.0698 C7H9+ 1 93.0699 -1.36 94.0412 C6H6O+ 1 94.0413 -1.27 95.049 C6H7O+ 1 95.0491 -1.27 95.0854 C7H11+ 1 95.0855 -1.36 96.0569 C6H8O+ 1 96.057 -0.48 97.0647 C6H9O+ 1 97.0648 -1.14 103.0541 C8H7+ 1 103.0542 -0.98 105.0446 C6H5N2+ 1 105.0447 -1.18 105.0697 C8H9+ 1 105.0699 -1.45 106.0776 C8H10+ 1 106.0777 -1.11 107.0491 C7H7O+ 1 107.0491 -0.21 109.0647 C7H9O+ 1 109.0648 -1.15 119.0853 C9H11+ 1 119.0855 -2.2 121.1009 C9H13+ 1 121.1012 -2.42 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 77.0383 428713.7 999 78.0462 18962.6 44 79.054 277600.8 646 80.0618 10150.7 23 81.0334 10609.1 24 81.0697 54011.5 125 83.0489 76843.6 179 91.0541 404649.6 942 93.0698 79927.6 186 94.0412 12539 29 95.049 238851.4 556 95.0854 13517 31 96.0569 32439.3 75 97.0647 96447.6 224 103.0541 67829.9 158 105.0446 246871.6 575 105.0697 108795.2 253 106.0776 23171.2 53 107.0491 8761.4 20 109.0647 59860.6 139 119.0853 20940.8 48 121.1009 7338.2 17 //