MassBank Record: AC000355



 Ergocristine; 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: AC000355
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine CH$NAME: 12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-3',6',18-trione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C35H39N5O5 CH$EXACT_MASS: 609.29511 CH$SMILES: CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C CH$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1 CH$LINK: INCHIKEY HEFIYUQVAZFDEE-MKTPKCENSA-N CH$LINK: CAS 511-08-0 CH$LINK: PUBCHEM CID:31116 CH$LINK: CHEMSPIDER 28873 CH$LINK: KNAPSACK C00001720 CH$LINK: COMPTOX DTXSID40891858
AC$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 2.78 AC$CHROMATOGRAPHY: NAPS_RTI 738 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 208.0757 MS$FOCUSED_ION: PRECURSOR_M/Z 610.3018 MS$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-0190000000-8fae521ae2aa5f33f61c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 180.0806 C13H10N1+ -1.02 192.0806 C14H10N1+ -0.96 197.1072 C13H13N2+ -0.67 208.0757 C14H10N1O1+ 0.03 208.0981 C11H14N1O3+ 6.16 221.1071 C15H13N2+ -1.05 223.1228 C15H15N2+ -0.82 225.1021 C14H13N2O1+ -0.63 237.1022 C15H13N2O1+ -0.18 243.1127 C14H15N2O2+ -0.43 245.1283 C14H17N2O2+ -0.64 268.1443 C16H18N3O1+ -0.53 277.1333 C18H17N2O1+ -0.89 305.128 C19H17N2O2+ -1.49 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 70.0659 2413148.5 66 180.0808 5723359.0 158 192.0808 2348566.0 64 197.1073 4861336.5 134 208.0757 35931856.0 999 208.0968 2132267.0 58 221.1073 2269681.75 62 223.123 29215388.0 812 225.1022 18074046.0 502 237.1022 1343629.25 36 243.1128 1388358.75 37 245.1285 2969785.75 81 268.1444 8261520.0 228 277.1335 3095229.25 85 305.1285 1655360.875 45 //

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