ACCESSION: MSBNK-AAFC-AC000311
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 35; 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$NAME: Ergocryptinine
CH$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$FOCUSED_ION: BASE_PEAK 290.1249
MS$FOCUSED_ION: PRECURSOR_M/Z 598.2994
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$SPLASH: splash10-0006-0092110000-dc2d59651ba77964e9cb
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  138.052 C4H10O5+ -1.91
  247.083 C12H10N5Na1+ 0.67
  251.1364 C11H20N2O3Na1+ -0.85
  277.1139 C10H16N5O3Na1+ -2.24
  279.1304 C10H18N5O3Na1+ 0.82
  290.1249 C13H16N5O3+ 0.52
  317.1248 C16H16N5O1Na1+ 0.32
  326.1253 C16H16N5O3+ 1.69
  348.188 C27H24+ 2.07
  360.1512 C27H20O1+ 0.88
  374.1671 C28H22O1+ 1.51
  376.1825 C28H24O1+ 0.83
  412.1974 C21H26N5O4+ -1.26
  458.203 C25H29N3O4Na1+ -4.43
  555.2552 C30H36N4O5Na1+ -4.66
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  138.0523 446541.15625 71
  247.0828 1502498.0 241
  251.1366 379132.71875 60
  277.1145 205848.8125 32
  279.1302 208607.25 32
  290.1248 6193875.5 999
  317.1247 348583.03125 55
  326.1248 202302.671875 31
  348.1873 551347.5 88
  360.1509 447349.3125 71
  374.1665 343431.46875 54
  376.1822 391539.84375 62
  412.1979 276380.28125 43
  458.205 988670.375 158
  555.2578 1679877.375 270
//