MassBank Record: AC000331



 Ergovaline; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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$EXACT_MASS: 533.26381 CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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 2.58 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: splash10-0a4i-0390000000-254d79c94820b3dd2c88 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 167.0728 C12H9N1+ -0.95 180.0807 C13H10N1+ -0.47 182.0965 C13H12N1+ 0.35 191.0731 C14H9N1+ 0.74 192.0808 C14H10N1+ 0.08 194.0966 C14H12N1+ 0.84 197.1073 C13H13N2+ -0.16 197.1275 C8H15N5O1+ 2.01 207.0681 C14H9N1O1+ 1.12 207.0901 C11H13N1O3+ 5.35 208.0758 C14H10N1O1+ 0.51 208.099 C14H12N2+ -2.43 221.1074 C15H13N2+ 0.31 223.1231 C15H15N2+ 0.52 225.1019 C14H13N2O1+ -1.52 PK$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 //

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