ACCESSION: MSBNK-NaToxAq-NA000051
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 100%; 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
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$LINK: CHEMSPIDER
6296
CH$LINK: COMPTOX
DTXSID8020759
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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 8.577 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$SPLASH: splash10-014i-9100000000-ed7141d6025fe8e82874
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.4
67.054 C5H7+ 1 67.0542 -3.69
69.0332 C4H5O+ 1 69.0335 -3.9
77.0384 C6H5+ 1 77.0386 -2.34
78.0461 C6H6+ 1 78.0464 -3.41
79.0541 C6H7+ 1 79.0542 -2.04
80.0619 C6H8+ 1 80.0621 -2.13
81.0697 C6H9+ 1 81.0699 -1.75
83.049 C5H7O+ 1 83.0491 -1.76
91.0542 C7H7+ 1 91.0542 -0.82
93.0698 C7H9+ 1 93.0699 -0.72
95.0491 C6H7O+ 1 95.0491 -0.39
95.0855 C7H11+ 1 95.0855 -0.56
96.0569 C6H8O+ 1 96.057 -0.75
97.0647 C6H9O+ 1 97.0648 -0.72
103.0542 C8H7+ 1 103.0542 -0.3
105.0446 C6H5N2+ 1 105.0447 -0.98
105.0698 C8H9+ 1 105.0699 -0.96
106.0776 C8H10+ 1 106.0777 -1.4
107.06 C6H7N2+ 1 107.0604 -3.48
109.0647 C7H9O+ 1 109.0648 -0.76
109.1011 C8H13+ 1 109.1012 -0.98
110.0725 C7H10O+ 1 110.0726 -0.98
111.0805 C7H11O+ 1 111.0804 0.59
119.0853 C9H11+ 1 119.0855 -2.03
121.101 C9H13+ 1 121.1012 -1.35
133.0759 C8H9N2+ 1 133.076 -1.22
139.1115 C9H15O+ 1 139.1117 -2.03
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
65.0383 6778.6 3
67.054 85554.4 40
69.0332 2101946.8 999
77.0384 197502.7 93
78.0461 4511.6 2
79.0541 296641.4 140
80.0619 8685.8 4
81.0697 72324.1 34
83.049 215753.5 102
91.0542 214318.8 101
93.0698 241007.8 114
95.0491 112364.9 53
95.0855 63969.4 30
96.0569 54747.7 26
97.0647 372677.1 177
103.0542 55710.2 26
105.0446 85308.3 40
105.0698 232783.4 110
106.0776 42754.5 20
107.06 5730.1 2
109.0647 32872.5 15
109.1011 7672.9 3
110.0725 18514.6 8
111.0805 10140.8 4
119.0853 34505.4 16
121.101 90979.1 43
133.0759 10399.5 4
139.1115 90070.2 42
//
