ACCESSION: MSBNK-AAFC-AC000356
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$NAME: 12'-hydroxy-2'-(1-methyl)-5'alpha-(phenylmethyl)ergotaman-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$IUPAC: InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28+,29+,34-,35+/m1/s1
CH$LINK: INCHIKEY HEFIYUQVAZFDEE-MKTPKCENSA-N
CH$LINK: CAS 511-08-0
CH$LINK: PUBCHEM CID:31116
CH$LINK: CHEMSPIDER 28873
CH$LINK: KNAPSACK C00001720
CH$LINK: COMPTOX DTXSID40891858

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$CHROMATOGRAPHY: RETENTION_TIME 2.78
AC$CHROMATOGRAPHY: NAPS_RTI 738
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0758
MS$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$SPLASH: splash10-0a4i-0490000000-b489a60a89604ca026bf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  120.081 C8H10N1+ 1.8
  167.0729 C12H9N1+ -0.35
  180.0807 C13H10N1+ -0.47
  182.0968 C13H12N1+ 2.0
  190.0651 C14H8N1+ -0.17
  191.0728 C14H9N1+ -0.83
  192.0808 C14H10N1+ 0.08
  194.097 C14H12N1+ 2.91
  197.1074 C13H13N2+ 0.34
  207.068 C14H9N1O1+ 0.64
  207.0916 C14H11N2+ -0.39
  208.0758 C14H10N1O1+ 0.51
  208.099 C14H12N2+ -2.43
  221.107 C15H13N2+ -1.5
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 2831867.5 86
  120.0808 2428319.0 74
  167.073 1347094.875 40
  180.0808 15810731.0 489
  182.0964 1573846.375 47
  190.0651 1057766.375 31
  191.073 4006349.25 123
  192.0808 5082189.0 156
  194.0964 1678902.875 51
  197.1073 2981509.25 91
  207.0679 5208830.0 160
  207.0917 3388029.25 104
  208.0757 32250942.0 999
  208.0995 6426408.0 198
  221.1073 2379381.0 72
  223.123 13255093.0 409
  225.1022 5042911.5 155
//