MassBank Record: AC000635



 Tentoxin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000635
RECORD_TITLE: Tentoxin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Kelman, M. J.; Renaud, J. B.; Seifert, K. A.; Mack, J.; Sivagnanam, K.; Yeung, K. K.-C.; Sumarah, M. W. Identification of Six newAlternariasulfoconjugated Metabolites by High-Resolution Neutral Loss Filtering. Rapid Communications in Mass Spectrometry 2015, 29 (19), 1805–10. DOI:10.1002/rcm.7286
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tentoxin CH$NAME: cycloleucyl-N-methylalanylglycyl-N-methyl dehydrophenylalanine CH$NAME: (3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H30N4O4 CH$EXACT_MASS: 414.2267 CH$SMILES: C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C CH$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)/b18-12-/t15-,17-/m0/s1 CH$LINK: INCHIKEY SIIRBDOFKDACOK-LFXZBHHUSA-N CH$LINK: CAS 28540-82-1 CH$LINK: PUBCHEM CID:5281143 CH$LINK: CHEMSPIDER 4444584 CH$LINK: KNAPSACK C00001521 CH$LINK: COMPTOX DTXSID70893264
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$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: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.15 AC$CHROMATOGRAPHY: NAPS_RTI 936 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 256.1815 MS$FOCUSED_ION: PRECURSOR_M/Z 415.2334 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0bt9-0193000000-bddb7c57a82901185d9f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 98.0971 C6H12N1+ 6.77 113.0717 C5H9N2O1+ 6.74 132.0813 C9H10N1+ 3.91 171.0921 C11H11N2+ 2.45 188.1189 C11H14N3+ 3.57 200.119 C14H16O1+ -2.9 210.1607 C11H20N3O1+ 2.88 238.1555 C12H20N3O2+ 2.08 239.1549 C16H19N2+ 2.56 256.1815 C16H22N3+ 2.59 284.1765 C19H24O2+ -2.1 312.1714 C20H24O3+ -1.95 330.1822 C20H26O4+ -1.12 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.0662 1303062.75 33 98.0964 1553067.875 40 113.0709 1995639.875 52 132.0808 4852104.5 128 171.0917 1574018.0 40 188.1182 1807591.875 47 200.1196 1456918.875 37 210.1601 5733915.5 151 238.155 3712336.5 98 239.1543 1960190.875 51 256.1808 37493300.0 999 284.1771 4370396.5 115 312.172 20724858.0 551 330.1826 2209871.0 57 //

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