ACCESSION: MSBNK-AAFC-AC000297
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 50; 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 50(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$SPLASH: splash10-00di-0790000000-04a0a36e0b17cbc05702
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0656 C4H8N1+ 6.68
  83.0494 C5H7O1+ 3.06
  139.1223 C8H15N2+ -4.92
  153.0651 C5H7N5O1+ 3.95
  154.0643 C11H8N1+ -5.4
  167.0721 C12H9N1+ -5.14
  167.117 C7H13N5+ 2.74
  168.0799 C12H10N1+ -5.26
  178.0641 C13H8N1+ -5.8
  180.0798 C13H10N1+ -5.46
  181.0876 C13H11N1+ -5.58
  182.0956 C13H12N1+ -4.59
  191.0719 C14H9N1+ -5.54
  192.0797 C14H10N1+ -5.64
  194.0958 C14H12N1+ -3.28
  195.112 C8H13N5O1+ 2.81
  197.1273 C8H15N5O1+ 0.99
  207.0667 C12H7N4+ 0.89
  207.0903 C11H13N1O3+ 6.32
  208.0744 C12H8N4+ 0.28
  208.0977 C11H14N1O3+ 4.24
  209.0822 C12H9N4+ 0.15
  220.0981 C12H14N1O3+ 5.82
  221.1062 C15H13N2+ -5.12
  223.1218 C15H15N2+ -5.31
  224.1296 C15H16N2+ -5.4
  225.1011 C12H11N5+ 0.93
  249.1373 C17H17N2+ -5.36
  259.1214 C15H17N1O3+ 4.26
  261.1374 C18H17N2+ -4.73
  268.1429 C13H20N2O4+ 4.27
  277.1313 C15H19N1O4+ 1.59
  305.1268 C17H15N5O1+ -1.0
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  70.0651 2035667.375 41
  83.0491 7436622.5 155
  139.123 10838314.0 226
  153.0645 9409198.0 196
  154.0651 2614635.5 53
  167.073 4483612.0 93
  167.1165 15742757.0 330
  168.0808 2454874.5 50
  178.0651 1834202.5 37
  180.0808 12829035.0 268
  181.0886 3767822.25 78
  182.0964 2929891.75 60
  191.073 10104164.0 211
  192.0808 24099622.0 505
  194.0964 4991285.0 103
  195.1115 6466768.5 135
  197.1271 1829305.375 37
  207.0665 3980519.0 82
  207.089 2650901.5 54
  208.0743 29879680.0 627
  208.0968 7452436.5 155
  209.0822 2066562.625 42
  220.0968 1546211.5 31
  221.1073 23832380.0 500
  223.123 47543544.0 999
  224.1308 3643574.5 75
  225.1009 2121006.0 43
  249.1386 3054386.0 63
  259.1203 1598302.375 32
  261.1386 2208215.25 45
  268.1418 1633294.875 33
  277.1309 10741633.0 224
  305.1271 3376218.25 70
//