ACCESSION: MSBNK-HBM4EU-HB003114
RECORD_TITLE: Tentotoxin; LC-ESI-ITFT; MS2; CE: 40%; 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 40 % (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$SPLASH: splash10-01vo-0951600000-8df5cee00513b3a004af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
82.0298 C4H4NO- 1 82.0298 -0.17
84.0453 C4H6NO- 1 84.0455 -2.41
85.0405 C3H5N2O- 1 85.0407 -3.19
101.0723 C4H9N2O- 1 101.072 2.89
102.0556 C4H8NO2- 1 102.0561 -4.79
110.0246 C5H4NO2- 1 110.0248 -1.12
111.056 C5H7N2O- 1 111.0564 -3.38
113.0352 C4H5N2O2- 1 113.0357 -4.22
123.0561 C6H7N2O- 1 123.0564 -2.25
126.0433 C5H6N2O2- 1 126.0435 -1.72
127.0509 C5H7N2O2- 1 127.0513 -2.85
128.0502 C9H6N- 1 128.0506 -3.24
132.0814 C9H10N- 1 132.0819 -3.75
141.0663 C6H9N2O2- 1 141.067 -4.44
153.1028 C8H13N2O- 1 153.1033 -3.46
154.0614 C6H8N3O2- 1 154.0622 -4.92
189.103 C11H13N2O- 1 189.1033 -1.58
217.0974 C12H13N2O2- 1 217.0983 -4.03
225.1241 C11H17N2O3- 1 225.1245 -1.8
255.1494 C16H19N2O- 1 255.1503 -3.41
271.1439 C16H19N2O2- 1 271.1452 -4.91
289.1563 C16H21N2O3- 1 289.1558 1.81
295.1312 C17H17N3O2- 1 295.1326 -4.74
310.1548 C18H20N3O2- 1 310.1561 -4.19
321.1571 C15H21N4O4- 1 321.1568 0.81
338.1858 C20H24N3O2- 1 338.1874 -4.59
354.2059 C20H26N4O2- 2 354.2061 -0.72
356.1987 C20H26N3O3- 2 356.198 1.94
369.2282 C21H29N4O2- 1 369.2296 -3.73
382.1768 C21H24N3O4- 1 382.1772 -1.12
395.2078 C22H27N4O3- 1 395.2089 -2.76
413.218 C22H29N4O4- 1 413.2194 -3.48
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
82.0298 5312 2
84.0453 12487.9 5
85.0405 9016.4 3
101.0723 3423.7 1
102.0556 48130.4 20
110.0246 6403.8 2
111.056 25094.1 10
113.0352 28592.4 12
123.0561 33150.4 14
126.0433 6863 2
127.0509 6514.5 2
128.0502 13948.1 6
132.0814 5331 2
141.0663 2291515.2 999
153.1028 69675 30
154.0614 57112.2 24
189.103 6667.7 2
217.0974 18179.5 7
225.1241 9095.5 3
255.1494 7406.5 3
271.1439 1423647.6 620
289.1563 6511 2
295.1312 25159.9 10
310.1548 68153.3 29
321.1571 11993.9 5
338.1858 23373.5 10
354.2059 10346.6 4
356.1987 19741.4 8
369.2282 176034.5 76
382.1768 9308.9 4
395.2078 22352.3 9
413.218 1818797 792
//
