ACCESSION: MSBNK-AAFC-AC000330
RECORD_TITLE: Ergovaline; 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$NAME: Ergovaline
CH$NAME: 12'-hydroxy-2'-methyl-5' alpha-(1-methylethyl)-ergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₅N₅O₅
CH$EXACT_MASS: 533.26381
CH$SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C29H35N5O5/c1-15(2)24-26(36)33-10-6-9-22(33)29(38)34(24)27(37)28(3,39-29)31-25(35)17-11-19-18-7-5-8-20-23(18)16(13-30-20)12-21(19)32(4)14-17/h5,7-8,11,13,15,17,21-22,24,30,38H,6,9-10,12,14H2,1-4H3,(H,31,35)/t17-,21-,22+,24+,28-,29+/m1/s1
CH$LINK: INCHIKEY BGHDUTQZGWOQIA-VQSKNWBGSA-N
CH$LINK: CAS 2873-38-3
CH$LINK: PUBCHEM CID:104843
CH$LINK: CHEMSPIDER 94635
CH$LINK: KNAPSACK C00011228
CH$LINK: COMPTOX DTXSID10893243

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$CHROMATOGRAPHY: RETENTION_TIME 2.58
AC$CHROMATOGRAPHY: NAPS_RTI 628
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 208.0758
MS$FOCUSED_ION: PRECURSOR_M/Z 534.2705
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$SPLASH: splash10-0ab9-0090000000-38fef92d31c59537cdaf
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.081 C13H10N1+ 1.2
  192.0807 C14H10N1+ -0.44
  197.1074 C13H13N2+ 0.34
  197.1283 C10H17N2O2+ -0.79
  208.0758 C14H10N1O1+ 0.51
  208.0982 C14H12N2+ -6.28
  221.1075 C15H13N2+ 0.76
  223.123 C15H15N2+ 0.07
  225.1022 C14H13N2O1+ -0.19
  237.1016 C15H13N2O1+ -2.71
  249.1011 C14H11N5+ 0.84
  249.1238 C13H17N2O3+ 1.74
  251.1182 C16H15N2O1+ 1.22
  268.1438 C16H18N3O1+ -2.39
  277.0976 C17H13N2O2+ 1.62
  292.1436 C18H18N3O1+ -2.88
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  70.0659 17861.673828125 46
  180.0808 50645.76953125 132
  192.0808 19587.724609375 50
  197.1073 27056.21484375 70
  197.1285 16354.353515625 42
  208.0757 378413.15625 999
  208.0995 23263.2734375 60
  221.1073 18531.447265625 47
  223.123 311870.1875 823
  225.1022 148619.34375 391
  237.1022 12125.619140625 31
  249.1009 18854.001953125 48
  249.1234 26065.130859375 67
  251.1179 19104.470703125 49
  268.1444 70362.3359375 184
  277.0972 19430.17578125 50
  292.1444 12810.884765625 32
//