MassBank Record: NA000046



 Isophorone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000046
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 70%; 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 70 % (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-9400000000-7e189a2653a4af858695 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0539 C5H7+ 1 67.0542 -4.39 69.0332 C4H5O+ 1 69.0335 -4.48 77.0384 C6H5+ 1 77.0386 -2.93 79.054 C6H7+ 1 79.0542 -2.51 81.0697 C6H9+ 1 81.0699 -2.3 83.049 C5H7O+ 1 83.0491 -2.28 91.0541 C7H7+ 1 91.0542 -1.6 93.0698 C7H9+ 1 93.0699 -1.31 95.049 C6H7O+ 1 95.0491 -1.35 95.0854 C7H11+ 1 95.0855 -1.28 96.0568 C6H8O+ 1 96.057 -1.85 97.0647 C6H9O+ 1 97.0648 -1.33 103.0537 C8H7+ 1 103.0542 -4.71 105.0698 C8H9+ 1 105.0699 -1.2 106.0775 C8H10+ 1 106.0777 -2.19 109.1011 C8H13+ 1 109.1012 -1.09 110.0725 C7H10O+ 1 110.0726 -1.42 111.0802 C7H11O+ 1 111.0804 -1.76 119.0853 C9H11+ 1 119.0855 -1.86 121.101 C9H13+ 1 121.1012 -1.59 123.0804 C8H11O+ 1 123.0804 -0.08 124.0877 C8H12O+ 1 124.0883 -4.77 133.0758 C8H9N2+ 1 133.076 -1.69 139.1115 C9H15O+ 1 139.1117 -1.84 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 67.0539 32129 9 69.0332 3304494.2 999 77.0384 35852.3 10 79.054 126078.6 38 81.0697 62313.4 18 83.049 384434.9 116 91.0541 54726.4 16 93.0698 379491 114 95.049 22760.2 6 95.0854 175857.3 53 96.0568 24650.6 7 97.0647 703171.4 212 103.0537 7518.2 2 105.0698 177315.6 53 106.0775 16425.8 4 109.1011 17791.6 5 110.0725 15367.9 4 111.0802 36895.4 11 119.0853 24959.1 7 121.101 467680.6 141 123.0804 6286 1 124.0877 6216 1 133.0758 14385.4 4 139.1115 1910020 577 //