ACCESSION: MSBNK-HBM4EU-HB003621
RECORD_TITLE: Tentotoxin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 49
CH$NAME: Tentotoxin
CH$NAME: 12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C22H30N4O4
CH$EXACT_MASS: 414.2267
CH$SMILES: CC1C(=O)NC(C(=O)N(C(=CC2=CC=CC=C2)C(=O)NCC(=O)N1C)C)CC(C)C
CH$IUPAC: InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)
CH$LINK: CAS
28540-82-1
CH$LINK: PUBCHEM
CID:5398
CH$LINK: INCHIKEY
SIIRBDOFKDACOK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5205
AC$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 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.896 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 415.2344
MS$FOCUSED_ION: PRECURSOR_M/Z 415.234
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24863502.65039
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0
PK$SPLASH: splash10-053i-1941000000-39c2a730e46ccf7d5e1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.7
73.0972 H13N2O2+ 1 73.0972 0.35
86.0963 C5H12N+ 1 86.0964 -1.79
91.054 C7H7+ 1 91.0542 -2.08
113.0713 C5H9N2O+ 1 113.0709 2.77
114.0912 C6H12NO+ 1 114.0913 -1.66
115.0539 C9H7+ 1 115.0542 -2.53
115.0866 C5H11N2O+ 1 115.0866 0.27
126.0554 C6H8NO2+ 1 126.055 3.43
130.0653 C9H8N+ 1 130.0651 1.41
132.0807 C9H10N+ 1 132.0808 -0.86
143.0818 C6H11N2O2+ 1 143.0815 2.33
144.0805 C10H10N+ 1 144.0808 -1.73
146.0963 C10H12N+ 1 146.0964 -0.62
160.0758 C10H10NO+ 1 160.0757 0.82
169.1333 C9H17N2O+ 1 169.1335 -1.61
171.0915 C11H11N2+ 1 171.0917 -1.2
171.149 C9H19N2O+ 1 171.1492 -1.05
173.1072 C11H13N2+ 1 173.1073 -0.65
181.1333 C10H17N2O+ 1 181.1335 -1.1
188.0705 C11H10NO2+ 1 188.0706 -0.67
189.1022 C11H13N2O+ 1 189.1022 -0.28
199.108 C9H15N2O3+ 1 199.1077 1.52
200.1175 C12H14N3+ 1 200.1182 -3.41
210.16 C11H20N3O+ 1 210.1601 -0.52
214.1584 C15H20N+ 1 214.159 -2.78
217.097 C12H13N2O2+ 1 217.0972 -0.92
227.1536 C15H19N2+ 1 227.1543 -3.08
229.169 C15H21N2+ 1 229.1699 -3.84
238.1552 C12H20N3O2+ 2 238.155 0.76
239.1538 C16H19N2+ 1 239.1543 -1.88
245.1638 C15H21N2O+ 1 245.1648 -4.23
256.1805 C16H22N3+ 1 256.1808 -1.22
257.1648 C16H21N2O+ 1 257.1648 -0.29
273.1591 C16H21N2O2+ 1 273.1598 -2.43
284.1759 C17H22N3O+ 2 284.1757 0.51
301.155 C17H21N2O3+ 1 301.1547 1.06
302.1494 C16H20N3O3+ 1 302.1499 -1.6
302.1856 C17H24N3O2+ 1 302.1863 -2.43
312.1703 C18H22N3O2+ 1 312.1707 -1.09
327.1694 C19H23N2O3+ 1 327.1703 -2.75
330.1811 C18H24N3O3+ 2 330.1812 -0.26
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.065 95060.7 402
73.0972 2693.7 11
86.0963 21771.4 92
91.054 16410.6 69
113.0713 3497.1 14
114.0912 7252.4 30
115.0539 4464.6 18
115.0866 11350.1 48
126.0554 2171.9 9
130.0653 8228.4 34
132.0807 166230.6 704
143.0818 3925.3 16
144.0805 5085.1 21
146.0963 31733.4 134
160.0758 11929.2 50
169.1333 12826 54
171.0915 8764 37
171.149 52262.1 221
173.1072 10398.6 44
181.1333 11065 46
188.0705 72282.4 306
189.1022 235709 999
199.108 8098.8 34
200.1175 6657.8 28
210.16 17312.8 73
214.1584 3908.8 16
217.097 41332.1 175
227.1536 4074.1 17
229.169 2781.8 11
238.1552 9428.2 39
239.1538 7503 31
245.1638 9707.7 41
256.1805 178911 758
257.1648 3478.6 14
273.1591 5013.2 21
284.1759 18042.5 76
301.155 16135 68
302.1494 2715.6 11
302.1856 3237.8 13
312.1703 69492.4 294
327.1694 9921.1 42
330.1811 26759.4 113
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