MassBank Record: AC000360



 Ergocristinine; 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: AC000360
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 2.85 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 208.0757 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-0190000000-8b75f25a53a8f8928fd3 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0657 C4H8N1+ 8.11 83.0495 C5H7O1+ 4.26 91.0548 C7H7+ 6.19 180.0803 C13H10N1+ -2.69 191.0732 C14H9N1+ 1.27 192.0809 C14H10N1+ 0.6 208.0757 C14H10N1O1+ 0.03 208.0974 C11H14N1O3+ 2.8 215.1177 C13H15N2O1+ -0.9 221.108 C15H13N2+ 3.02 223.1228 C15H15N2+ -0.82 225.1024 C14H13N2O1+ 0.7 243.1127 C14H15N2O2+ -0.43 245.1283 C14H17N2O2+ -0.64 251.118 C16H15N2O1+ 0.42 259.1241 C18H15N2+ 4.31 261.1385 C18H17N2+ -0.52 268.1438 C16H18N3O1+ -2.39 277.1336 C18H17N2O1+ 0.19 305.1283 C19H17N2O2+ -0.51 325.1548 C19H21N2O3+ 0.4 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 70.0651 445095.9375 97 83.0491 200013.890625 43 91.0542 323632.125 70 180.0808 682443.5 149 191.073 879578.6875 193 192.0808 694179.8125 152 208.0757 4520805.5 999 208.0968 267307.6875 58 215.1179 496460.3125 108 221.1073 669423.3125 147 223.123 3880509.5 857 225.1022 1229286.875 270 243.1128 718582.625 157 245.1285 955745.8125 210 251.1179 276201.59375 60 259.123 240132.296875 52 261.1386 498796.0 109 268.1444 427843.3125 93 277.1335 1678542.625 370 305.1285 1172072.0 258 325.1547 277218.90625 60 //

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