ACCESSION: MSBNK-AAFC-AC000329
RECORD_TITLE: Ergovaline; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 268.1444
MS$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$SPLASH: splash10-06fr-0090000000-0ae4e2e329cb50d9201b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0807 C13H10N1+ -0.47
  197.108 C13H13N2+ 3.39
  208.0758 C14H10N1O1+ 0.51
  223.123 C15H15N2+ 0.07
  225.1023 C14H13N2O1+ 0.26
  237.1025 C15H13N2O1+ 1.09
  249.1014 C14H11N5+ 2.05
  249.1235 C13H17N2O3+ 0.54
  251.1177 C16H15N2O1+ -0.77
  267.1359 C16H17N3O1+ -2.68
  268.1444 C16H18N3O1+ -0.16
  277.0973 C17H13N2O2+ 0.53
  292.1428 C15H20N2O4+ 3.58
  320.1392 C19H18N3O2+ -0.47
  488.2651 C28H34N5O3+ -1.06
  534.2699 C29H36N5O5+ -2.23
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  180.0808 12542.205078125 40
  197.1073 12596.5458984375 40
  208.0757 249029.6875 820
  223.123 254318.90625 837
  225.1022 161890.046875 532
  237.1022 17457.97265625 56
  249.1009 14356.603515625 46
  249.1234 50496.80859375 165
  251.1179 43841.3125 143
  267.1366 18715.091796875 60
  268.1444 303248.25 999
  277.0972 53523.42578125 175
  292.1418 23281.51171875 75
  320.1394 28760.8203125 93
  488.2656 12794.9111328125 41
  534.2711 26115.458984375 85
//