ACCESSION: MSBNK-AAFC-AC000350
RECORD_TITLE: Ergocristam; 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$NAME: Ergocristam
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.79
AC$CHROMATOGRAPHY: NAPS_RTI 740
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1227
MS$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$SPLASH: splash10-05fr-0090000000-ca28760c5b3e870cb665
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0807 C13H10N1+ -0.47
  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
  223.1227 C15H15N2+ -1.27
  251.1178 C16H15N2O1+ -0.37
  251.1541 C17H19N2+ -0.75
  279.1489 C18H19N2O1+ -1.07
  322.1911 C20H24N3O1+ -0.92
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  180.0808 863659.6875 56
  192.0808 539449.5 34
  197.1073 1201548.5 79
  208.0757 10562226.0 702
  208.0968 754944.3125 49
  221.1073 1518513.875 100
  223.123 15011501.0 999
  251.1179 1042270.0625 68
  251.1543 497065.875 32
  279.1492 3903029.0 259
  322.1914 3292055.75 218
//