ACCESSION: MSBNK-AAFC-AC000348
RECORD_TITLE: Ergocristam; 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$NAME: Ergocristam
CH$NAME: (6aR,9R)-N-[(2S)-1-[(3S,8aR)-3-benzyl-1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl]-3-methyl-1-oxobutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₅H₃₉N₅O₄
CH$EXACT_MASS: 593.3002
CH$SMILES: CC(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCC[C@@H]2C1=O)CC3=CC=CC=C3)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C
CH$IUPAC: InChI=1S/C35H39N5O4/c1-20(2)31(35(44)40-29(15-21-9-5-4-6-10-21)33(42)39-14-8-13-27(39)34(40)43)37-32(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-28(25)38(3)19-23/h4-7,9-12,16,18,20,23,27-29,31,36H,8,13-15,17,19H2,1-3H3,(H,37,41)/t23-,27-,28-,29+,31+/m1/s1
CH$LINK: INCHIKEY KMDKLWZQLMBIBS-HVWSGMRBSA-N
CH$LINK: CAS 50868-53-6
CH$LINK: PUBCHEM CID:101428704
CH$LINK: CHEMSPIDER 58828136
CH$LINK: KNAPSACK C00039138
CH$LINK: COMPTOX DTXSID70893269

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$CHROMATOGRAPHY: RETENTION_TIME 2.79
AC$CHROMATOGRAPHY: NAPS_RTI 740
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 594.3067
MS$FOCUSED_ION: PRECURSOR_M/Z 594.3069
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$SPLASH: splash10-0fkc-0029030000-79bbc49bdd043722537c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  197.1071 C13H13N2+ -1.18
  208.0754 C14H10N1O1+ -1.41
  223.1227 C15H15N2+ -1.27
  224.1261 C10H16N4O2+ -2.99
  251.1178 C16H15N2O1+ -0.37
  279.1489 C18H19N2O1+ -1.07
  306.1314 C14H18N4O4+ -2.75
  307.1436 C19H19N2O2+ -1.65
  322.191 C20H24N3O1+ -1.24
  327.1612 C23H21N1O1+ -1.77
  350.1858 C21H24N3O2+ -1.45
  594.3067 C35H40N5O4+ -1.32
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  197.1073 472227.875 40
  208.0757 945417.5 81
  223.123 1690220.125 147
  224.1268 439218.21875 37
  251.1179 429557.03125 36
  279.1492 2950331.25 257
  306.1322 621271.1875 53
  307.1441 5289280.0 462
  322.1914 10539346.0 922
  326.1578 541770.75 46
  327.1618 390609.5 33
  350.1863 9711401.0 850
  594.3075 11407687.0 999
//