ACCESSION: MSBNK-HBM4EU-HB003618
RECORD_TITLE: Tentotoxin; LC-ESI-ITFT; MS2; CE: 20%; 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 20 % (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$SPLASH: splash10-014i-0719800000-0d412685c3af004fe792
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -1.18
73.0974 H13N2O2+ 1 73.0972 3.16
115.0868 C5H11N2O+ 1 115.0866 1.46
132.0811 C9H10N+ 1 132.0808 2.72
143.0812 C6H11N2O2+ 1 143.0815 -2.36
146.096 C10H12N+ 1 146.0964 -3.02
171.1492 C9H19N2O+ 1 171.1492 -0.16
189.1023 C11H13N2O+ 1 189.1022 0.45
199.1442 C10H19N2O2+ 1 199.1441 0.4
217.0971 C12H13N2O2+ 1 217.0972 -0.28
238.1551 C12H20N3O2+ 1 238.155 0.31
257.1637 C16H21N2O+ 1 257.1648 -4.44
273.1598 C16H21N2O2+ 1 273.1598 0.03
274.1558 C17H22O3+ 2 274.1563 -1.9
286.1921 C17H24N3O+ 2 286.1914 2.35
301.1542 C17H21N2O3+ 1 301.1547 -1.67
302.1499 C16H20N3O3+ 2 302.1499 0.02
312.1704 C18H22N3O2+ 1 312.1707 -0.9
327.1704 C19H23N2O3+ 1 327.1703 0.32
330.1814 C18H24N3O3+ 2 330.1812 0.48
358.2126 C20H28N3O3+ 2 358.2125 0.18
384.1922 C21H26N3O4+ 1 384.1918 1
397.2239 C22H29N4O3+ 1 397.2234 1.16
415.234 C22H31N4O4+ 1 415.234 0.14
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
58.0651 70340.8 77
73.0974 5271.8 5
115.0868 6649.1 7
132.0811 3335.8 3
143.0812 4110.9 4
146.096 2449.5 2
171.1492 417421.5 460
189.1023 73945.2 81
199.1442 326488.2 360
217.0971 149141.3 164
238.1551 55418 61
257.1637 2369.5 2
273.1598 5490.8 6
274.1558 6244.5 6
286.1921 2868.8 3
301.1542 19057.1 21
302.1499 446912.9 492
312.1704 131199.8 144
327.1704 8289.8 9
330.1814 160821.5 177
358.2126 218827.9 241
384.1922 7968.7 8
397.2239 5796.9 6
415.234 905690.8 999
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