ACCESSION: MSBNK-AAFC-AC000355
RECORD_TITLE: Ergocristine; 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$NAME: Ergocristine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.78
AC$CHROMATOGRAPHY: NAPS_RTI 738
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0757
MS$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$SPLASH: splash10-0adi-0190000000-8fae521ae2aa5f33f61c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0806 C13H10N1+ -1.02
  192.0806 C14H10N1+ -0.96
  197.1072 C13H13N2+ -0.67
  208.0757 C14H10N1O1+ 0.03
  208.0981 C11H14N1O3+ 6.16
  221.1071 C15H13N2+ -1.05
  223.1228 C15H15N2+ -0.82
  225.1021 C14H13N2O1+ -0.63
  237.1022 C15H13N2O1+ -0.18
  243.1127 C14H15N2O2+ -0.43
  245.1283 C14H17N2O2+ -0.64
  268.1443 C16H18N3O1+ -0.53
  277.1333 C18H17N2O1+ -0.89
  305.128 C19H17N2O2+ -1.49
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  70.0659 2413148.5 66
  180.0808 5723359.0 158
  192.0808 2348566.0 64
  197.1073 4861336.5 134
  208.0757 35931856.0 999
  208.0968 2132267.0 58
  221.1073 2269681.75 62
  223.123 29215388.0 812
  225.1022 18074046.0 502
  237.1022 1343629.25 36
  243.1128 1388358.75 37
  245.1285 2969785.75 81
  268.1444 8261520.0 228
  277.1335 3095229.25 85
  305.1285 1655360.875 45
//