ACCESSION: MSBNK-AAFC-AC000306
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 35; 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$NAME: Ergocryptinine
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₃₂H₄₁N₅O₅
CH$EXACT_MASS: 575.31077
CH$SMILES: CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
CH$IUPAC: InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24+,25-,26-,31+,32-/m0/s1
CH$LINK: INCHIKEY YDOTUXAWKBPQJW-JJANYQHSSA-N
CH$LINK: CAS 511-10-4
CH$LINK: PUBCHEM CID:10875520
CH$LINK: CHEMSPIDER 9050795
CH$LINK: COMPTOX DTXSID00891859

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$CHROMATOGRAPHY: RETENTION_TIME 2.8
AC$CHROMATOGRAPHY: NAPS_RTI 750
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 576.3175
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$SPLASH: splash10-05fr-0192000000-7418e8116115a4550362
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0494 C5H7O1+ 3.06
  181.1325 C8H15N5+ 1.69
  191.0719 C14H9N1+ -5.54
  192.0797 C14H10N1+ -5.64
  208.0747 C12H8N4+ 1.72
  209.1273 C9H15N5O1+ 0.94
  221.1062 C15H13N2+ -5.12
  223.1218 C15H15N2+ -5.31
  225.101 C12H11N5+ 0.49
  261.1372 C15H19N1O3+ 4.79
  268.143 C13H20N2O4+ 4.65
  277.1321 C16H15N5+ -0.34
  291.1687 C14H21N5O2+ -0.93
  305.1268 C17H15N5O1+ -1.0
  320.1739 C17H24N2O4+ 2.63
  348.1688 C18H24N2O5+ 2.39
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  83.0491 5757470.5 61
  181.1322 13436784.0 145
  191.073 5106677.5 54
  192.0808 7180861.0 77
  208.0743 19024542.0 206
  209.1271 11179402.0 120
  221.1073 12432908.0 134
  223.123 91900040.0 999
  225.1009 4332815.5 46
  261.1359 8013150.0 86
  268.1418 8576686.0 92
  277.1322 23097046.0 250
  291.169 19164268.0 207
  305.1271 43568028.0 473
  320.1731 3214387.25 33
  348.168 5629774.0 60
//