MassBank Record: AC000311



 Ergocryptinine; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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