ACCESSION: MSBNK-HBM4EU-HB003617
RECORD_TITLE: Tentotoxin; LC-ESI-ITFT; MS2; CE: 15%; 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 15 % (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$SPLASH: splash10-014i-0202900000-4741f9e2a4b29cce685a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.49
73.0887 C4H11N+ 1 73.0886 1.61
115.0861 C5H11N2O+ 1 115.0866 -3.91
171.1491 C9H19N2O+ 1 171.1492 -0.51
189.1022 C11H13N2O+ 1 189.1022 -0.12
199.144 C10H19N2O2+ 1 199.1441 -0.59
217.0969 C12H13N2O2+ 1 217.0972 -0.99
238.1547 C12H20N3O2+ 1 238.155 -1.22
301.1541 C17H21N2O3+ 1 301.1547 -1.88
302.1497 C16H20N3O3+ 1 302.1499 -0.59
312.1698 C18H22N3O2+ 1 312.1707 -2.76
327.1699 C19H23N2O3+ 1 327.1703 -1.17
330.1811 C18H24N3O3+ 2 330.1812 -0.26
358.2126 C20H28N3O3+ 2 358.2125 0.18
415.2337 C22H31N4O4+ 1 415.234 -0.59
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
58.065 39173.6 19
73.0887 5118.4 2
115.0861 3864.5 1
171.1491 222565.2 108
189.1022 39510 19
199.144 254830.6 124
217.0969 104108.4 50
238.1547 11739.6 5
301.1541 4908.6 2
302.1497 433257.2 210
312.1698 38029.9 18
327.1699 6059.5 2
330.1811 90840.6 44
358.2126 93296.6 45
415.2337 2051503.9 999
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