MassBank Record: AC000301



 Ergocorninine; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000301
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
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: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ergocorninine CH$NAME: 12'-Hydroxy-2',5'a-bis(1-methylethyl)-8a-ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C31H39N5O5 CH$EXACT_MASS: 561.29511 CH$SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CH$IUPAC: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1 CH$LINK: INCHIKEY UJYGDMFEEDNVBF-OGGGUQDZSA-N CH$LINK: CAS 564-36-3 CH$LINK: PUBCHEM CID:73453 CH$LINK: CHEMSPIDER 8183574 CH$LINK: KNAPSACK C00011230
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 35(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$CHROMATOGRAPHY: RETENTION_TIME 2.74 AC$CHROMATOGRAPHY: NAPS_RTI 716 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 290.1251 MS$FOCUSED_ION: PRECURSOR_M/Z 584.2838 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0006-0092010000-f22c1644c0b926e5cda7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 138.052 C4H10O5+ -1.91 237.1201 C8H16N5O2Na1+ 2.07 247.0831 C12H10N5Na1+ 1.08 263.099 C9H14N5O3Na1+ 0.5 265.115 C9H16N5O3Na1+ 1.81 290.1251 C13H16N5O3+ 1.21 317.1196 C24H15N1+ -0.99 326.1254 C16H16N5O3+ 1.99 334.1722 C26H22+ 1.72 346.1359 C26H18O1+ 1.93 360.1515 C27H20O1+ 1.71 362.167 C27H22O1+ 1.28 398.1826 C20H24N5O4+ 0.83 444.1877 C24H27N3O4Na1+ -3.77 541.2401 C29H34N4O5Na1+ -3.77 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 138.0523 691369.3125 99 237.1196 501386.125 72 247.0828 1745092.25 253 263.0989 232743.765625 32 265.1145 244287.25 34 290.1248 6866184.0 999 317.1199 343775.4375 49 326.1248 240890.671875 34 334.1716 676941.125 97 346.1352 338270.65625 48 360.1509 380981.40625 54 362.1665 468440.65625 67 398.1823 508066.5625 72 444.1894 1063325.375 153 541.2421 1884387.25 273 //

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