ACCESSION: MSBNK-AAFC-AC000349
RECORD_TITLE: Ergocristam; 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$NAME: Ergocristam
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.79
AC$CHROMATOGRAPHY: NAPS_RTI 740
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 322.191
MS$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$SPLASH: splash10-00di-0096000000-b5d5f7d657ecae01b398
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  197.1072 C13H13N2+ -0.67
  208.0755 C14H10N1O1+ -0.93
  221.1072 C15H13N2+ -0.6
  223.1227 C15H15N2+ -1.27
  224.1263 C10H16N4O2+ -2.1
  251.1176 C16H15N2O1+ -1.17
  279.1489 C18H19N2O1+ -1.07
  307.1434 C17H17N5O1+ 2.1
  322.191 C20H24N3O1+ -1.24
  350.1859 C21H24N3O2+ -1.17
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  197.1073 1208088.5 86
  208.0757 6446816.5 467
  221.1073 563038.9375 39
  223.123 8974253.0 651
  224.1268 647081.75 46
  251.1179 1861909.25 134
  279.1492 7047269.0 511
  307.1428 2448236.75 177
  322.1914 13748725.0 999
  350.1863 1424356.0 102
//