ACCESSION: MSBNK-AAFC-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
//