MassBank Record: AC000358



 Ergocristinine; 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: AC000358
RECORD_TITLE: Ergocristinine; 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$NAME: Ergocristinine CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 2.85 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 305.1282 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: splash10-0a6u-0069032000-f1b5406af09af4b15d7c PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 208.0751 C14H10N1O1+ -2.85 223.1228 C15H15N2+ -0.82 225.1017 C14H13N2O1+ -2.41 251.1188 C16H15N2O1+ 3.61 261.1386 C18H17N2+ -0.14 268.1446 C16H18N3O1+ 0.59 277.1334 C18H17N2O1+ -0.53 295.1438 C18H19N2O2+ -1.04 305.1282 C19H17N2O2+ -0.84 325.1545 C19H21N2O3+ -0.52 343.1648 C19H23N2O4+ -1.26 348.1703 C21H22N3O2+ -1.02 567.2581 C33H35N4O5+ -3.69 592.2917 C35H38N5O4+ -0.22 610.3027 C35H40N5O5+ 0.5 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 208.0757 451326.09375 84 223.123 1439461.0 271 225.1022 1147056.375 216 251.1179 215523.109375 39 261.1386 496759.9375 93 268.1444 2480684.75 469 277.1335 226536.578125 41 295.1441 356164.875 66 305.1285 5273520.0 999 325.1547 1696052.0 320 343.1652 379671.59375 70 348.1707 1980957.25 374 567.2602 373733.84375 69 592.2918 2821555.0 534 610.3024 2398564.25 453 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)