ACCESSION: MSBNK-NaToxAq-NA000053
RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-014i-9100000000-55b0a0daf548d59cd7b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -4.75
67.054 C5H7+ 1 67.0542 -4.03
69.0332 C4H5O+ 1 69.0335 -4.23
69.0696 C5H9+ 1 69.0699 -4.57
77.0384 C6H5+ 1 77.0386 -2.84
78.0462 C6H6+ 1 78.0464 -2.24
79.054 C6H7+ 1 79.0542 -2.33
80.062 C6H8+ 1 80.0621 -1.18
81.0335 C5H5O+ 1 81.0335 0.52
81.0697 C6H9+ 1 81.0699 -2.41
83.049 C5H7O+ 1 83.0491 -2.12
91.0541 C7H7+ 1 91.0542 -1.4
93.0698 C7H9+ 1 93.0699 -1.21
94.0411 C6H6O+ 1 94.0413 -2.45
95.049 C6H7O+ 1 95.0491 -1.27
95.0854 C7H11+ 1 95.0855 -1.12
96.0568 C6H8O+ 1 96.057 -1.47
97.0647 C6H9O+ 1 97.0648 -1.27
103.0541 C8H7+ 1 103.0542 -1.34
105.0446 C6H5N2+ 1 105.0447 -1.27
105.0697 C8H9+ 1 105.0699 -1.4
106.0776 C8H10+ 1 106.0777 -1.4
107.0606 C6H7N2+ 1 107.0604 2.15
109.0646 C7H9O+ 1 109.0648 -1.39
110.0725 C7H10O+ 1 110.0726 -0.84
111.0804 C7H11O+ 1 111.0804 -0.71
119.0854 C9H11+ 1 119.0855 -1.45
121.101 C9H13+ 1 121.1012 -1.48
133.0755 C8H9N2+ 1 133.076 -4.31
139.1115 C9H15O+ 1 139.1117 -2.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0383 10757.2 7
67.054 82343 57
69.0332 1442909.2 999
69.0696 73749.2 51
77.0384 248635.3 172
78.0462 6053 4
79.054 268745.1 186
80.062 6308.6 4
81.0335 5083.3 3
81.0697 52548.7 36
83.049 121362.6 84
91.0541 235280.5 162
93.0698 147943.1 102
94.0411 4192.4 2
95.049 128600.2 89
95.0854 33090.3 22
96.0568 44955.3 31
97.0647 216196.9 149
103.0541 67881.3 46
105.0446 119256.8 82
105.0697 160530.2 111
106.0776 31435.9 21
107.0606 5994.5 4
109.0646 42980.7 29
110.0725 17472.8 12
111.0804 6074.1 4
119.0854 28245.5 19
121.101 45081.8 31
133.0755 4932.3 3
139.1115 22135.2 15
//
