MassBank Record: AC000310



 Ergocryptinine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000310
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 290.1248 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: splash10-0006-0091020000-ed18728a05f6718a4ee8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 247.0829 C12H10N5Na1+ 0.27 290.1248 C13H16N5O3+ 0.17 348.1881 C27H24+ 2.36 360.1508 C27H20O1+ -0.23 374.167 C28H22O1+ 1.24 376.1824 C28H24O1+ 0.56 458.2025 C25H29N3O4Na1+ -5.52 555.255 C30H36N4O5Na1+ -5.02 598.2973 C32H41N5O5Na1+ -4.5 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 247.0828 1434001.5 112 290.1248 12676064.0 999 348.1873 718106.8125 55 360.1509 413037.28125 31 374.1665 655639.25 50 376.1822 943508.8125 73 458.205 706180.375 54 555.2578 3036347.0 238 598.3 981278.0 76 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)