MassBank Record: AC000296



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

ACCESSION: AC000296
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 35; 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: 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$FOCUSED_ION: BASE_PEAK 223.1219 MS$FOCUSED_ION: PRECURSOR_M/Z 562.3018 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$SPLASH: splash10-05fr-0292000000-31b8cb6608aa839fac99 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0494 C5H7O1+ 3.06 153.0651 C5H7N5O1+ 3.95 167.1171 C7H13N5+ 3.34 191.0719 C14H9N1+ -5.54 192.0798 C14H10N1+ -5.12 195.112 C8H13N5O1+ 2.81 208.0748 C12H8N4+ 2.2 221.1063 C15H13N2+ -4.67 223.1219 C15H15N2+ -4.86 225.101 C12H11N5+ 0.49 261.1374 C18H17N2+ -4.73 268.1431 C16H18N3O1+ -5.0 277.1312 C15H19N1O4+ 1.23 277.1535 C13H19N5O2+ 0.66 305.1269 C17H15N5O1+ -0.67 320.1743 C17H24N2O4+ 3.88 348.1689 C18H24N2O5+ 2.68 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 83.0491 6956549.5 79 153.0645 4275177.0 48 167.1165 16157329.0 185 191.073 6447518.0 73 192.0808 6854166.5 77 195.1115 18800244.0 215 208.0743 18079986.0 207 221.1073 11935683.0 136 223.123 86765968.0 999 225.1009 4944469.5 55 261.1386 10587315.0 121 268.1444 12265452.0 140 277.1309 16922250.0 194 277.1533 26017520.0 298 305.1271 45771592.0 526 320.1731 2793074.25 31 348.168 5137122.5 58 //

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