MassBank Record: AC000361



 Ergocristinine; 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: AC000361
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.85 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 208.0759 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: splash10-0ab9-1790000000-3cf902ce6558c5e9cc7a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0548 C7H7+ 6.19 98.0605 C5H8N1O1+ 4.67 120.0807 C8H10N1+ -0.7 167.0726 C12H9N1+ -2.14 180.0808 C13H10N1+ 0.09 181.0888 C13H11N1+ 1.05 182.0973 C13H12N1+ 4.74 187.1227 C12H15N2+ -1.52 190.0653 C14H8N1+ 0.88 191.0727 C14H9N1+ -1.35 192.0807 C14H10N1+ -0.44 194.0966 C14H12N1+ 0.84 207.068 C14H9N1O1+ 0.64 207.0917 C14H11N2+ 0.1 208.0759 C14H10N1O1+ 0.99 208.0986 C14H12N2+ -4.35 221.107 C15H13N2+ -1.5 223.1228 C15H15N2+ -0.82 224.1292 C12H18N1O3+ 4.81 225.1017 C14H13N2O1+ -2.41 277.1322 C16H15N5+ 0.02 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 70.0659 534073.25 168 91.0542 427258.1875 134 98.06 126502.1328125 39 120.0808 589675.625 186 167.073 289735.03125 91 180.0808 1937775.75 615 181.0886 108351.375 33 182.0964 232414.453125 72 187.123 242524.765625 76 190.0651 105280.5078125 32 191.073 1049319.625 332 192.0808 951895.3125 301 194.0964 225310.9375 70 207.0679 905974.9375 287 207.0917 293539.875 92 208.0757 3145367.0 999 208.0995 451265.4375 142 221.1073 604084.625 191 223.123 1276147.75 404 224.1281 101099.6328125 31 225.1022 123818.2890625 38 277.1322 209413.59375 65 //

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