MassBank Record: AC000351



 Ergocristam; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000351
RECORD_TITLE: Ergocristam; LC-ESI-ITFT; MS2; CE: 55; 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$NAME: Ergocristam CH$NAME: (6aR,9R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C35H39N5O4 CH$EXACT_MASS: 593.3002 CH$SMILES: CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C CH$IUPAC: InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1 CH$LINK: INCHIKEY KMDKLWZQLMBIBS-HVWSGMRBSA-N CH$LINK: CAS 50868-53-6 CH$LINK: PUBCHEM CID:101428704 CH$LINK: CHEMSPIDER 58828136 CH$LINK: KNAPSACK C00039138 CH$LINK: COMPTOX DTXSID70893269
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.79 AC$CHROMATOGRAPHY: NAPS_RTI 740 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 223.1227 MS$FOCUSED_ION: PRECURSOR_M/Z 594.3069 MS$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: splash10-0ab9-0290000000-fee60f534509149fd4c6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 72.0815 C4H10N1+ 9.93 91.0547 C7H7+ 5.1 120.0808 C8H10N1+ 0.13 167.0729 C12H9N1+ -0.35 180.0806 C13H10N1+ -1.02 182.0972 C13H12N1+ 4.2 191.0729 C14H9N1+ -0.3 192.0806 C14H10N1+ -0.96 194.0974 C14H12N1+ 4.97 197.1072 C13H13N2+ -0.67 207.0678 C14H9N1O1+ -0.33 207.0914 C14H11N2+ -1.35 208.0756 C14H10N1O1+ -0.45 208.0989 C14H12N2+ -2.91 209.1068 C14H13N2+ -2.54 221.1071 C15H13N2+ -1.05 222.1139 C15H14N2+ -5.66 223.1227 C15H15N2+ -1.27 251.1542 C17H19N2+ -0.35 279.149 C18H19N2O1+ -0.71 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 72.0808 579906.9375 56 91.0542 448681.0 43 120.0808 328847.75 31 167.073 338619.21875 32 180.0808 2427820.0 239 182.0964 801049.375 78 191.073 1184148.375 116 192.0808 1456539.125 143 194.0964 510752.71875 49 197.1073 816319.375 79 207.0679 1678973.75 165 207.0917 1516605.375 148 208.0757 10049531.0 992 208.0995 3440079.5 339 209.1073 481058.75 46 221.1073 2272271.5 223 222.1152 447406.6875 43 223.123 10111916.0 999 251.1543 395796.53125 38 279.1492 614202.875 59 //

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