ACCESSION: MSBNK-AAFC-AC000295
RECORD_TITLE: Ergocorninine; 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
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 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$CHROMATOGRAPHY: RETENTION_TIME 2.74
AC$CHROMATOGRAPHY: NAPS_RTI 716
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1218
MS$FOCUSED_ION: PRECURSOR_M/Z 562.3018
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$SPLASH: splash10-0adi-0194000000-53603ad66646ccfff9b3
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0494 C5H7O1+ 3.06
  167.117 C7H13N5+ 2.74
  191.0718 C14H9N1+ -6.06
  192.0799 C14H10N1+ -4.6
  195.1119 C8H13N5O1+ 2.3
  208.0747 C12H8N4+ 1.72
  221.1063 C15H13N2+ -4.67
  223.1218 C15H15N2+ -5.31
  225.101 C12H11N5+ 0.49
  261.1373 C18H17N2+ -5.12
  268.143 C13H20N2O4+ 4.65
  277.155 C15H21N2O3+ 1.19
  305.1269 C17H15N5O1+ -0.67
  348.1689 C18H24N2O5+ 2.68
  544.2892 C31H38N5O4+ -4.84
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  83.0491 4674986.0 51
  167.1165 9982284.0 111
  191.073 4974913.0 55
  192.0808 3155106.0 34
  195.1115 14058322.0 157
  208.0743 12121721.0 135
  221.1073 6040773.0 67
  223.123 88564792.0 999
  225.1009 5825376.5 64
  261.1386 12766718.0 143
  268.1418 19504646.0 219
  277.1547 60801580.0 685
  305.1271 78652752.0 887
  348.168 15009309.0 168
  544.2918 3005375.5 32
//