MassBank Record: AC000330

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Ergovaline; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 533.2638100000000349609763361513614654541015625
CH$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: CAS 2873-38-3
CH$LINK: CHEMSPIDER 94635
CH$LINK: COMPTOX DTXSID10893243
CH$LINK: INCHIKEY BGHDUTQZGWOQIA-VQSKNWBGSA-N
CH$LINK: KNAPSACK C00011228
CH$LINK: PUBCHEM CID:104843

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 628
AC$CHROMATOGRAPHY: RETENTION_TIME 2.58
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0ab9-0090000000-38fef92d31c59537cdaf
PK$ANNOTATION: 180.081 C13H10N1+ 1.2
  223.123 C15H15N2+ 0.07
  225.1022 C14H13N2O1+ -0.19
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
//