ACCESSION: MSBNK-AAFC-AC000302
RECORD_TITLE: Ergocorninine; LC-ESI-ITFT; MS2; CE: 50; 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 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$FOCUSED_ION: BASE_PEAK 208.075
MS$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$SPLASH: splash10-052n-0694000000-433fad7d0122454684d6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  70.0656 C4H8N1+ 6.68
  72.0813 C4H10N1+ 7.16
  114.0551 C5H8N1O2+ 1.3
  138.0522 C4H10O5+ -0.46
  140.0678 C4H12O5+ -0.83
  154.0648 C11H8N1+ -2.15
  167.0722 C12H9N1+ -4.54
  168.0802 C12H10N1+ -3.47
  180.0801 C13H10N1+ -3.8
  181.0883 C13H11N1+ -1.71
  189.0992 C8H15N1O4+ -1.87
  190.0647 C14H8N1+ -2.27
  191.0721 C14H9N1+ -4.49
  191.1147 C8H17N1O4+ -2.65
  192.08 C14H10N1+ -4.08
  194.0596 C13H8N1O1+ -2.28
  194.0962 C14H12N1+ -1.22
  206.0791 C9H13N1O3Na1+ 1.64
  207.0672 C14H9N1O1+ -3.23
  208.075 C12H8N4+ 3.16
  210.0907 C14H12N1O1+ -3.07
  220.075 C13H8N4+ 2.99
  221.1068 C15H13N2+ -2.41
  223.1222 C15H15N2+ -3.51
  236.0941 C15H12N2O1+ -1.34
  237.1201 C8H16N5O2Na1+ 2.07
  247.0833 C12H10N5Na1+ 1.89
  249.1031 C16H13N2O1+ 3.44
  251.1171 C14H13N5+ 2.22
  263.0994 C9H14N5O3Na1+ 2.02
  277.1327 C16H15N5+ 1.83
  290.1252 C13H16N5O3+ 1.55
  302.164 C20H23O1Na1+ -0.44
  305.1249 C15H16N5O1Na1+ 0.66
  317.1242 C15H17N4O4+ -0.68
  326.1253 C16H16N5O3+ 1.69
  327.109 C17H14N5O1Na1+ -0.15
  334.1722 C26H22+ 1.72
  344.136 C18H20N2O5+ -1.93
  345.1199 C17H16N5O2Na1+ 0.84
  346.1363 C15H21N3O5Na1+ -2.98
  382.189 C23H25N3O1Na1+ 0.02
  398.1826 C20H24N5O4+ 0.83
  444.188 C24H27N3O4Na1+ -3.1
  513.2457 C28H34N4O4Na1+ -2.98
  541.2416 C29H34N4O5Na1+ -0.99
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.0651 53036.13671875 87
  72.0808 19461.369140625 31
  114.055 27404.953125 44
  138.0523 441007.875 738
  140.0679 143545.328125 239
  154.0651 32313.34765625 53
  167.073 27390.951171875 44
  168.0808 23201.455078125 37
  180.0808 126991.5078125 212
  181.0886 19763.04296875 32
  189.0996 63893.5078125 106
  190.0651 22081.904296875 36
  191.073 94376.0078125 157
  191.1152 137447.125 229
  192.0808 164018.734375 274
  194.06 22266.283203125 36
  194.0964 23729.142578125 38
  206.0788 54374.5625 90
  207.0679 135195.796875 225
  208.0743 596029.0 999
  210.0913 41484.26953125 68
  220.0743 43175.96875 71
  221.1073 44083.46484375 72
  223.123 57442.01953125 95
  236.0944 22573.259765625 36
  237.1196 221056.71875 369
  247.0828 336184.0 563
  249.1022 89952.8046875 149
  251.1165 33416.1484375 55
  263.0989 20845.05859375 33
  277.1322 98975.0234375 165
  290.1248 232224.671875 388
  302.1641 38828.6484375 64
  305.1247 39139.76171875 64
  317.1244 122808.234375 205
  326.1248 180201.390625 301
  327.109 122076.09375 203
  334.1716 57969.69921875 96
  344.1367 21343.697265625 34
  345.1196 162702.078125 271
  346.1373 94468.34375 157
  382.189 19323.8046875 31
  398.1823 176883.671875 295
  444.1894 117786.2578125 196
  513.2472 24991.890625 40
  541.2421 23550.935546875 38
//