MassBank Record: AC000348



 Ergocristam; 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: AC000348
RECORD_TITLE: Ergocristam; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 2.79 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 594.3067 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: splash10-0fkc-0029030000-79bbc49bdd043722537c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 197.1071 C13H13N2+ -1.18 208.0754 C14H10N1O1+ -1.41 223.1227 C15H15N2+ -1.27 224.1261 C10H16N4O2+ -2.99 251.1178 C16H15N2O1+ -0.37 279.1489 C18H19N2O1+ -1.07 306.1314 C14H18N4O4+ -2.75 307.1436 C19H19N2O2+ -1.65 322.191 C20H24N3O1+ -1.24 327.1612 C23H21N1O1+ -1.77 350.1858 C21H24N3O2+ -1.45 594.3067 C35H40N5O4+ -1.32 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 197.1073 472227.875 40 208.0757 945417.5 81 223.123 1690220.125 147 224.1268 439218.21875 37 251.1179 429557.03125 36 279.1492 2950331.25 257 306.1322 621271.1875 53 307.1441 5289280.0 462 322.1914 10539346.0 922 326.1578 541770.75 46 327.1618 390609.5 33 350.1863 9711401.0 850 594.3075 11407687.0 999 //

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