MassBank Record: AC000331

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

Mass Spectrum
Chemical Structure
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ACCESSION: AC000331
RECORD_TITLE: Ergovaline; 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$NAME: Ergovaline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 628
AC$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$SPLASH: splash10-0a4i-0390000000-254d79c94820b3dd2c88
PK$ANNOTATION: 167.0728 C12H9N1+ -0.95
  192.0808 C14H10N1+ 0.08
  197.1073 C13H13N2+ -0.16
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  70.0659 19023.630859375 53
  167.073 11998.2626953125 33
  180.0808 121231.3359375 347
  182.0964 17032.60546875 47
  191.073 35141.890625 99
  192.0808 49383.3125 140
  194.0964 16776.14453125 47
  197.1073 14583.70703125 40
  197.1271 11521.130859375 32
  207.0679 43342.3671875 123
  207.089 35716.17578125 101
  208.0757 348129.96875 999
  208.0995 62502.49609375 178
  221.1073 38393.90625 109
  223.123 161356.9375 462
  225.1022 48430.609375 138
//