MassBank Record: AC000294



 Ergocorninine; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000294
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 544.289 MS$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$SPLASH: splash10-054o-0098070000-ef560484184ab40ae31c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 223.1218 C15H15N2+ -5.31 225.1011 C12H11N5+ 0.93 261.1373 C18H17N2+ -5.12 268.143 C13H20N2O4+ 4.65 277.1535 C13H19N5O2+ 0.66 305.1269 C17H15N5O1+ -0.67 348.1688 C18H24N2O5+ 2.39 544.289 C31H38N5O4+ -5.2 562.2997 C31H40N5O5+ -4.79 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 223.123 34466640.0 332 225.1009 4181901.75 39 261.1386 4031093.25 38 268.1418 23208602.0 223 277.1533 62040356.0 599 305.1271 71503736.0 690 348.168 44292444.0 427 544.2918 103351640.0 999 562.3024 4460614.5 42 //

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