MassBank Record: AC000330



 Ergovaline; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000330
RECORD_TITLE: Ergovaline; LC-ESI-ITFT; MS2; CE: 40; 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
COMMENT: CONFIDENCE Claviceps purpurea sclerotia

CH$NAME: Ergovaline CH$NAME: 12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H35N5O5 CH$EXACT_MASS: 533.26381 CH$SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O CH$IUPAC: InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1 CH$LINK: INCHIKEY BGHDUTQZGWOQIA-VQSKNWBGSA-N CH$LINK: CAS 2873-38-3 CH$LINK: PUBCHEM CID:104843 CH$LINK: CHEMSPIDER 94635 CH$LINK: KNAPSACK C00011228 CH$LINK: COMPTOX DTXSID10893243
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.58 AC$CHROMATOGRAPHY: NAPS_RTI 628 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 208.0758 MS$FOCUSED_ION: PRECURSOR_M/Z 534.2705 MS$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: splash10-0ab9-0090000000-38fef92d31c59537cdaf PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.081 C13H10N1+ 1.2 192.0807 C14H10N1+ -0.44 197.1074 C13H13N2+ 0.34 197.1283 C10H17N2O2+ -0.79 208.0758 C14H10N1O1+ 0.51 208.0982 C14H12N2+ -6.28 221.1075 C15H13N2+ 0.76 223.123 C15H15N2+ 0.07 225.1022 C14H13N2O1+ -0.19 237.1016 C15H13N2O1+ -2.71 249.1011 C14H11N5+ 0.84 249.1238 C13H17N2O3+ 1.74 251.1182 C16H15N2O1+ 1.22 268.1438 C16H18N3O1+ -2.39 277.0976 C17H13N2O2+ 1.62 292.1436 C18H18N3O1+ -2.88 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0659 17861.673828125 46 180.0808 50645.76953125 132 192.0808 19587.724609375 50 197.1073 27056.21484375 70 197.1285 16354.353515625 42 208.0757 378413.15625 999 208.0995 23263.2734375 60 221.1073 18531.447265625 47 223.123 311870.1875 823 225.1022 148619.34375 391 237.1022 12125.619140625 31 249.1009 18854.001953125 48 249.1234 26065.130859375 67 251.1179 19104.470703125 49 268.1444 70362.3359375 184 277.0972 19430.17578125 50 292.1444 12810.884765625 32 //

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