MassBank Record: AC000351

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Ergocristam; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 593.3002000000000180079950951039791107177734375
CH$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: CAS 50868-53-6
CH$LINK: CHEMSPIDER 58828136
CH$LINK: COMPTOX DTXSID70893269
CH$LINK: INCHIKEY KMDKLWZQLMBIBS-HVWSGMRBSA-N
CH$LINK: KNAPSACK C00039138
CH$LINK: PUBCHEM CID:101428704

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 740
AC$CHROMATOGRAPHY: RETENTION_TIME 2.79
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0ab9-0290000000-fee60f534509149fd4c6
PK$ANNOTATION: 72.0815 C4H10N1+ 9.93
  120.0808 C8H10N1+ 0.13
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
//