MassBank Record: AC000302

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Ergocorninine; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 561.2951100000000224099494516849517822265625
CH$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: CAS 564-36-3
CH$LINK: CHEMSPIDER 8183574
CH$LINK: INCHIKEY UJYGDMFEEDNVBF-OGGGUQDZSA-N
CH$LINK: KNAPSACK C00011230
CH$LINK: PUBCHEM CID:73453

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 716
AC$CHROMATOGRAPHY: RETENTION_TIME 2.74
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-052n-0694000000-433fad7d0122454684d6
PK$ANNOTATION: 70.0656 C4H8N1+ 6.68
  327.109 C17H14N5O1Na1+ -0.15
  382.189 C23H25N3O1Na1+ 0.02
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
//