ACCESSION: MSBNK-AAFC-AC000353
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.78
AC$CHROMATOGRAPHY: NAPS_RTI 738
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 610.3022
MS$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$SPLASH: splash10-03xr-0092006000-778932ee7e80e44a7c34
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  208.0757 C14H10N1O1+ 0.03
  223.123 C15H15N2+ 0.07
  225.1022 C14H13N2O1+ -0.19
  251.1178 C16H15N2O1+ -0.37
  268.1443 C16H18N3O1+ -0.53
  305.1284 C19H17N2O2+ -0.18
  325.1546 C19H21N2O3+ -0.22
  348.1705 C21H22N3O2+ -0.45
  592.2915 C35H38N5O4+ -0.56
  610.3022 C35H40N5O5+ -0.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  208.0757 4398361.0 99
  223.123 5448215.5 123
  225.1022 5447596.0 123
  251.1179 1560925.375 34
  268.1444 41067124.0 939
  305.1285 6136936.5 139
  325.1547 3871297.5 87
  348.1707 8380967.5 190
  592.2918 5366498.0 121
  610.3024 43685376.0 999
//