MassBank Record: AC000295



 Ergocorninine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000295
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 223.1218 MS$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$SPLASH: splash10-0adi-0194000000-53603ad66646ccfff9b3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0494 C5H7O1+ 3.06 167.117 C7H13N5+ 2.74 191.0718 C14H9N1+ -6.06 192.0799 C14H10N1+ -4.6 195.1119 C8H13N5O1+ 2.3 208.0747 C12H8N4+ 1.72 221.1063 C15H13N2+ -4.67 223.1218 C15H15N2+ -5.31 225.101 C12H11N5+ 0.49 261.1373 C18H17N2+ -5.12 268.143 C13H20N2O4+ 4.65 277.155 C15H21N2O3+ 1.19 305.1269 C17H15N5O1+ -0.67 348.1689 C18H24N2O5+ 2.68 544.2892 C31H38N5O4+ -4.84 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 83.0491 4674986.0 51 167.1165 9982284.0 111 191.073 4974913.0 55 192.0808 3155106.0 34 195.1115 14058322.0 157 208.0743 12121721.0 135 221.1073 6040773.0 67 223.123 88564792.0 999 225.1009 5825376.5 64 261.1386 12766718.0 143 268.1418 19504646.0 219 277.1547 60801580.0 685 305.1271 78652752.0 887 348.168 15009309.0 168 544.2918 3005375.5 32 //

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