MassBank Record: NA000050



 Isophorone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000050
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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: splash10-014i-9100000000-149bc87bfab479a6d80b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0539 C5H7+ 1 67.0542 -4.62 69.0332 C4H5O+ 1 69.0335 -4.37 77.0384 C6H5+ 1 77.0386 -2.83 79.054 C6H7+ 1 79.0542 -2.51 81.0697 C6H9+ 1 81.0699 -2.39 83.049 C5H7O+ 1 83.0491 -2.19 91.0541 C7H7+ 1 91.0542 -1.43 93.0698 C7H9+ 1 93.0699 -1.31 95.049 C6H7O+ 1 95.0491 -1.27 95.0854 C7H11+ 1 95.0855 -1.12 96.0568 C6H8O+ 1 96.057 -1.22 97.0647 C6H9O+ 1 97.0648 -1.33 103.0541 C8H7+ 1 103.0542 -1.31 105.0446 C6H5N2+ 1 105.0447 -1.43 105.0697 C8H9+ 1 105.0699 -1.27 106.0776 C8H10+ 1 106.0777 -1.11 109.0647 C7H9O+ 1 109.0648 -1.22 109.101 C8H13+ 1 109.1012 -1.37 110.0724 C7H10O+ 1 110.0726 -1.63 111.0803 C7H11O+ 1 111.0804 -1.28 119.0854 C9H11+ 1 119.0855 -1.03 121.101 C9H13+ 1 121.1012 -1.65 123.0801 C8H11O+ 1 123.0804 -2.69 133.0756 C8H9N2+ 1 133.076 -3.41 139.1115 C9H15O+ 1 139.1117 -1.62 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 67.0539 68054.3 30 69.0332 2263281.5 999 77.0384 121506.9 53 79.054 230945.3 101 81.0697 61025.1 26 83.049 244370.4 107 91.0541 143118.7 63 93.0698 289856 127 95.049 64015.4 28 95.0854 92595.4 40 96.0568 47619.9 21 97.0647 467611.2 206 103.0541 28915.4 12 105.0446 47071.1 20 105.0697 227954.5 100 106.0776 34210.4 15 109.0647 20047 8 109.101 12436.3 5 110.0724 26420.1 11 111.0803 17393.9 7 119.0854 30577.9 13 121.101 175782.1 77 123.0801 6747 2 133.0756 10578.6 4 139.1115 245972.6 108 //