ACCESSION: MSBNK-AAFC-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
//