ACCESSION: MSBNK-AAFC-AC000301
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Ergocorninine
CH$NAME: 12'-Hydroxy-2',5'a-bis(1-methylethyl)-8a-ergotaman-3',6',18-trione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₁H₃₉N₅O₅
CH$EXACT_MASS: 561.29511
CH$SMILES: CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1
CH$LINK: INCHIKEY UJYGDMFEEDNVBF-OGGGUQDZSA-N
CH$LINK: CAS 564-36-3
CH$LINK: PUBCHEM CID:73453
CH$LINK: CHEMSPIDER 8183574
CH$LINK: KNAPSACK C00011230

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 2.74
AC$CHROMATOGRAPHY: NAPS_RTI 716
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 290.1251
MS$FOCUSED_ION: PRECURSOR_M/Z 584.2838
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0006-0092010000-f22c1644c0b926e5cda7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  138.052 C4H10O5+ -1.91
  237.1201 C8H16N5O2Na1+ 2.07
  247.0831 C12H10N5Na1+ 1.08
  263.099 C9H14N5O3Na1+ 0.5
  265.115 C9H16N5O3Na1+ 1.81
  290.1251 C13H16N5O3+ 1.21
  317.1196 C24H15N1+ -0.99
  326.1254 C16H16N5O3+ 1.99
  334.1722 C26H22+ 1.72
  346.1359 C26H18O1+ 1.93
  360.1515 C27H20O1+ 1.71
  362.167 C27H22O1+ 1.28
  398.1826 C20H24N5O4+ 0.83
  444.1877 C24H27N3O4Na1+ -3.77
  541.2401 C29H34N4O5Na1+ -3.77
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  138.0523 691369.3125 99
  237.1196 501386.125 72
  247.0828 1745092.25 253
  263.0989 232743.765625 32
  265.1145 244287.25 34
  290.1248 6866184.0 999
  317.1199 343775.4375 49
  326.1248 240890.671875 34
  334.1716 676941.125 97
  346.1352 338270.65625 48
  360.1509 380981.40625 54
  362.1665 468440.65625 67
  398.1823 508066.5625 72
  444.1894 1063325.375 153
  541.2421 1884387.25 273
//