MassBank Record: AC000328



 Ergovaline; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000328
RECORD_TITLE: Ergovaline; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 534.2711 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: splash10-00lr-0080090000-6e49c51745b9b29b8215 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 208.0757 C14H10N1O1+ 0.03 223.1234 C15H15N2+ 1.86 225.1022 C14H13N2O1+ -0.19 249.1241 C13H17N2O3+ 2.95 251.118 C16H15N2O1+ 0.42 268.1445 C16H18N3O1+ 0.22 277.0971 C17H13N2O2+ -0.19 320.1388 C19H18N3O2+ -1.72 488.267 C28H34N5O3+ 2.83 516.2606 C29H34N5O4+ 0.14 534.2711 C29H36N5O5+ 0.02 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 208.0757 48333.79296875 101 223.123 66576.1015625 140 225.1022 63163.3359375 132 249.1234 16325.9345703125 33 251.1179 27051.279296875 56 268.1444 311746.46875 659 277.0972 29198.380859375 60 320.1394 47704.62109375 100 488.2656 16073.6982421875 33 516.2605 90871.0234375 191 534.2711 472114.28125 999 //

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