ACCESSION: MSBNK-HBM4EU-HB003622
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$EXACT_MASS: 414.2267
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 18.896 min
AC$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$SPLASH: splash10-0540-2920000000-5b0cc64a67be4d453af8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -1.7
73.0889 C4H11N+ 1 73.0886 4.01
73.1701 C2H21N2+ 1 73.1699 2.09
86.0964 C5H12N+ 1 86.0964 -0.72
91.0541 C7H7+ 1 91.0542 -1.15
113.0709 C5H9N2O+ 1 113.0709 -0.54
114.0911 C6H12NO+ 1 114.0913 -2.13
115.0541 C9H7+ 1 115.0542 -1
115.0866 C5H11N2O+ 1 115.0866 0.4
130.0649 C9H8N+ 1 130.0651 -1.4
132.0806 C9H10N+ 1 132.0808 -0.97
144.0809 C10H10N+ 1 144.0808 0.7
146.0964 C10H12N+ 1 146.0964 -0.2
160.0754 C10H10NO+ 1 160.0757 -1.66
169.1336 C9H17N2O+ 1 169.1335 0.1
171.0917 C11H11N2+ 1 171.0917 0.14
171.1496 C9H19N2O+ 1 171.1492 2.25
173.1071 C11H13N2+ 1 173.1073 -1.27
181.1341 C10H17N2O+ 1 181.1335 2.94
188.0706 C11H10NO2+ 1 188.0706 -0.02
189.1022 C11H13N2O+ 1 189.1022 -0.28
200.1185 C12H14N3+ 1 200.1182 1.32
201.1018 C12H13N2O+ 1 201.1022 -2.07
210.1595 C11H20N3O+ 1 210.1601 -2.84
217.0969 C12H13N2O2+ 1 217.0972 -1.13
227.155 C15H19N2+ 1 227.1543 3.36
239.1546 C16H19N2+ 1 239.1543 1.19
245.1639 C15H21N2O+ 1 245.1648 -3.98
256.1806 C16H22N3+ 1 256.1808 -0.98
330.1807 C18H24N3O3+ 1 330.1812 -1.46
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
58.065 88144.2 391
73.0889 3850.4 17
73.1701 3120.2 13
86.0964 24458.2 108
91.0541 30125 133
113.0709 6367.3 28
114.0911 4796.1 21
115.0541 6006.6 26
115.0866 5550.7 24
130.0649 15350.8 68
132.0806 224922.7 999
144.0809 8745.4 38
146.0964 38097 169
160.0754 10247.6 45
169.1336 9213.7 40
171.0917 14918.1 66
171.1496 10599.5 47
173.1071 8935.1 39
181.1341 2831.5 12
188.0706 31224.7 138
189.1022 157862.7 701
200.1185 9398.5 41
201.1018 3657.3 16
210.1595 4540.4 20
217.0969 12256.3 54
227.155 5007.8 22
239.1546 10272.7 45
245.1639 7760.6 34
256.1806 118074.1 524
330.1807 4787.6 21
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