MassBank Record: AC000359



 Ergocristinine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000359
RECORD_TITLE: Ergocristinine; LC-ESI-ITFT; MS2; CE: 30; 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$NAME: Ergocristinine CH$NAME: (8alpha)-5'alpha-Benzyl-12'-hydroxy-2'-isopropylergotaman-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$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27+,28-,29-,34+,35-/m0/s1 CH$LINK: INCHIKEY HEFIYUQVAZFDEE-NASJTFDLSA-N CH$LINK: CAS 511-07-9 CH$LINK: PUBCHEM CID:7067483 CH$LINK: CHEMSPIDER 5422629 CH$LINK: KNAPSACK C00011232 CH$LINK: COMPTOX DTXSID60862080
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 2.85 AC$CHROMATOGRAPHY: NAPS_RTI 778 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 305.1283 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: splash10-0a6r-0093000000-be61ad481341b229c715 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 191.0732 C14H9N1+ 1.27 208.0757 C14H10N1O1+ 0.03 215.1176 C13H15N2O1+ -1.37 221.1078 C15H13N2+ 2.12 223.1228 C15H15N2+ -0.82 225.1022 C14H13N2O1+ -0.19 243.1124 C14H15N2O2+ -1.66 245.1287 C14H17N2O2+ 1.0 259.1232 C18H15N2+ 0.83 261.1385 C18H17N2+ -0.52 268.1444 C16H18N3O1+ -0.16 277.1333 C18H17N2O1+ -0.89 295.1444 C18H19N2O2+ 0.99 305.1283 C19H17N2O2+ -0.51 325.1542 C19H21N2O3+ -1.45 348.1703 C21H22N3O2+ -1.02 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0659 344195.5 81 191.073 574310.3125 136 208.0757 2932173.25 700 215.1179 248323.59375 58 221.1073 242964.671875 57 223.123 3445458.0 823 225.1022 1868423.125 446 243.1128 593719.6875 141 245.1285 1009583.9375 240 259.123 269917.75 63 261.1386 1345628.75 321 268.1444 1790054.125 427 277.1335 1132740.625 270 295.1441 332175.6875 78 305.1285 4176986.75 999 325.1547 1395794.0 333 348.1707 792353.375 188 //

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