ACCESSION: MSBNK-HBM4EU-HB003116
RECORD_TITLE: Tentotoxin; LC-ESI-ITFT; MS2; CE: 60%; 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$EXACT_MASS: 414.22671
CH$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 18.863 min
AC$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 413.2183
MS$FOCUSED_ION: PRECURSOR_M/Z 413.2194
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34299889.53418
MS$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$SPLASH: splash10-0006-0961000000-21f4e93f3bcf2fbb48f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0297 C4H4NO- 1 82.0298 -2.03
84.0454 C4H6NO- 1 84.0455 -0.96
85.0406 C3H5N2O- 1 85.0407 -1.94
101.0716 C4H9N2O- 1 101.072 -3.9
102.0557 C4H8NO2- 1 102.0561 -3.44
111.056 C5H7N2O- 1 111.0564 -3.24
113.0354 C4H5N2O2- 1 113.0357 -2.54
113.072 C5H9N2O- 1 113.072 -0.18
123.0561 C6H7N2O- 1 123.0564 -2.68
126.0431 C5H6N2O2- 1 126.0435 -3.17
128.0501 C9H6N- 1 128.0506 -3.36
132.0815 C9H10N- 1 132.0819 -3.17
141.0664 C6H9N2O2- 1 141.067 -3.68
153.1029 C8H13N2O- 1 153.1033 -3.16
154.0616 C6H8N3O2- 1 154.0622 -3.63
167.0456 C7H7N2O3- 1 167.0462 -3.54
185.0717 C11H9N2O- 1 185.072 -1.95
186.0792 C11H10N2O- 1 186.0799 -3.66
189.1029 C11H13N2O- 1 189.1033 -2.39
201.066 C11H9N2O2- 1 201.067 -4.87
214.0738 C12H10N2O2- 1 214.0748 -4.42
215.0817 C12H11N2O2- 1 215.0826 -4.22
217.0973 C12H13N2O2- 1 217.0983 -4.25
236.1408 C12H18N3O2- 2 236.1405 1.63
243.1493 C15H19N2O- 1 243.1503 -4.23
246.1237 C13H16N3O2- 1 246.1248 -4.35
254.1501 C12H20N3O3- 1 254.151 -3.65
255.1492 C16H19N2O- 1 255.1503 -4.19
256.1205 C15H16N2O2- 1 256.1217 -4.9
259.1079 C14H15N2O3- 1 259.1088 -3.51
271.1441 C16H19N2O2- 1 271.1452 -3.9
284.1773 C17H22N3O- 2 284.1768 1.48
289.1547 C16H21N2O3- 1 289.1558 -3.79
295.1314 C17H17N3O2- 1 295.1326 -4.12
310.1555 C18H20N3O2- 1 310.1561 -2.02
321.1584 C15H21N4O4- 1 321.1568 4.9
338.1869 C20H24N3O2- 1 338.1874 -1.52
354.2052 C20H26N4O2- 1 354.2061 -2.7
356.1966 C20H26N3O3- 1 356.198 -3.8
369.2285 C21H29N4O2- 1 369.2296 -3.06
382.1758 C21H24N3O4- 1 382.1772 -3.68
395.2079 C22H27N4O3- 1 395.2089 -2.45
413.2188 C22H29N4O4- 1 413.2194 -1.42
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
82.0297 8548.9 2
84.0454 24314.1 6
85.0406 8628.4 2
101.0716 15081.3 4
102.0557 61448 17
111.056 42644.1 12
113.0354 111421.3 31
113.072 5956.8 1
123.0561 55487.9 15
126.0431 24809.2 7
128.0501 31165.7 8
132.0815 39913.5 11
141.0664 3487304.2 999
153.1029 114509.3 32
154.0616 151306.6 43
167.0456 193914.3 55
185.0717 30274.9 8
186.0792 17397.5 4
189.1029 20803.2 5
201.066 20138.8 5
214.0738 818168.4 234
215.0817 585699.4 167
217.0973 72254.7 20
236.1408 10947.7 3
243.1493 172884.5 49
246.1237 240822 68
254.1501 39082.2 11
255.1492 32296.4 9
256.1205 49105.9 14
259.1079 84065 24
271.1441 1138915.5 326
284.1773 9292.7 2
289.1547 9787.6 2
295.1314 55708.1 15
310.1555 17974 5
321.1584 9903.5 2
338.1869 28483.3 8
354.2052 83355.1 23
356.1966 85058.9 24
369.2285 249063.5 71
382.1758 36762 10
395.2079 11203.1 3
413.2188 299291 85
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