ACCESSION: MSBNK-AAFC-AC000351
RECORD_TITLE: Ergocristam; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-0ab9-0290000000-fee60f534509149fd4c6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  72.0815 C4H10N1+ 9.93
  91.0547 C7H7+ 5.1
  120.0808 C8H10N1+ 0.13
  167.0729 C12H9N1+ -0.35
  180.0806 C13H10N1+ -1.02
  182.0972 C13H12N1+ 4.2
  191.0729 C14H9N1+ -0.3
  192.0806 C14H10N1+ -0.96
  194.0974 C14H12N1+ 4.97
  197.1072 C13H13N2+ -0.67
  207.0678 C14H9N1O1+ -0.33
  207.0914 C14H11N2+ -1.35
  208.0756 C14H10N1O1+ -0.45
  208.0989 C14H12N2+ -2.91
  209.1068 C14H13N2+ -2.54
  221.1071 C15H13N2+ -1.05
  222.1139 C15H14N2+ -5.66
  223.1227 C15H15N2+ -1.27
  251.1542 C17H19N2+ -0.35
  279.149 C18H19N2O1+ -0.71
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  72.0808 579906.9375 56
  91.0542 448681.0 43
  120.0808 328847.75 31
  167.073 338619.21875 32
  180.0808 2427820.0 239
  182.0964 801049.375 78
  191.073 1184148.375 116
  192.0808 1456539.125 143
  194.0964 510752.71875 49
  197.1073 816319.375 79
  207.0679 1678973.75 165
  207.0917 1516605.375 148
  208.0757 10049531.0 992
  208.0995 3440079.5 339
  209.1073 481058.75 46
  221.1073 2272271.5 223
  222.1152 447406.6875 43
  223.123 10111916.0 999
  251.1543 395796.53125 38
  279.1492 614202.875 59
//