MassBank Record: AC000350



 Ergocristam; 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: AC000350
RECORD_TITLE: Ergocristam; 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$NAME: Ergocristam CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.79 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: splash10-05fr-0090000000-ca28760c5b3e870cb665 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0807 C13H10N1+ -0.47 192.0806 C14H10N1+ -0.96 197.1072 C13H13N2+ -0.67 208.0757 C14H10N1O1+ 0.03 208.0981 C11H14N1O3+ 6.16 221.1071 C15H13N2+ -1.05 223.1227 C15H15N2+ -1.27 251.1178 C16H15N2O1+ -0.37 251.1541 C17H19N2+ -0.75 279.1489 C18H19N2O1+ -1.07 322.1911 C20H24N3O1+ -0.92 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 180.0808 863659.6875 56 192.0808 539449.5 34 197.1073 1201548.5 79 208.0757 10562226.0 702 208.0968 754944.3125 49 221.1073 1518513.875 100 223.123 15011501.0 999 251.1179 1042270.0625 68 251.1543 497065.875 32 279.1492 3903029.0 259 322.1914 3292055.75 218 //

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