MassBank Record: AC000636



 Tentoxin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000636
RECORD_TITLE: Tentoxin; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 132.0813 MS$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$SPLASH: splash10-0a59-2950000000-af1ca9fe3816beecf7cf PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 86.0972 C5H12N1+ 8.87 91.055 C7H7+ 8.39 97.0766 C5H9N2+ 5.89 98.0971 C6H12N1+ 6.77 108.0812 C7H10N1+ 3.85 113.0716 C5H9N2O1+ 5.85 115.0549 C9H7+ 5.77 117.0576 C8H7N1+ 2.51 125.0714 C6H9N2O1+ 3.69 126.0793 C6H10N2O1+ 4.25 129.0704 C10H9+ 3.97 130.0657 C9H8N1+ 4.37 132.0813 C9H10N1+ 3.91 144.0812 C10H10N1+ 2.89 146.0967 C10H12N1+ 1.81 157.0766 C10H9N2+ 3.64 159.0918 C10H11N2+ 0.75 171.0921 C11H11N2+ 2.45 173.1077 C11H13N2+ 2.13 183.0915 C12H11N2+ -0.98 186.1025 C11H12N3+ -0.41 188.1189 C11H14N3+ 3.57 196.0999 C13H12N2+ 2.01 198.1035 C14H14O1+ -2.16 200.1189 C12H14N3+ 3.36 210.1606 C11H20N3O1+ 2.41 213.1249 C13H15N3+ -5.41 214.1342 C13H16N3+ 1.49 227.1547 C15H19N2+ 1.81 239.1551 C16H19N2+ 3.4 256.1815 C16H22N3+ 2.59 284.1765 C19H24O2+ -2.1 312.1719 C20H24O3+ -0.35 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 56.0505 620392.375 35 58.0662 2255165.75 131 86.0964 824410.9375 47 91.0542 6661340.5 390 97.076 836500.625 48 98.0964 1199763.0 69 108.0808 596271.25 34 113.0709 4498133.5 263 115.0542 581285.375 33 117.0573 562381.75 32 125.0709 971711.4375 56 126.0788 1218551.625 70 129.0699 1141620.875 66 130.0651 1814042.75 105 132.0808 16994160.0 999 144.0808 2055621.625 119 146.0964 1315704.875 76 157.076 696121.4375 39 159.0917 972056.625 56 171.0917 3361280.5 196 173.1073 1199715.375 69 183.0917 676327.625 38 186.1026 714401.6875 41 188.1182 4161962.5 243 196.0995 590372.0 33 198.1039 812009.625 46 200.1182 3338502.25 195 210.1601 1338433.75 77 213.1261 724992.0 41 214.1339 1116840.125 64 227.1543 1084541.75 62 239.1543 2645188.5 154 256.1808 16516112.0 970 284.1771 725805.9375 41 312.172 803585.25 46 //

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