MassBank Record: AC000305



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

ACCESSION: AC000305
RECORD_TITLE: Ergocryptinine; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 223.1217 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: splash10-0ab9-0094000000-f54197a976a595ed2cda PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 83.0494 C5H7O1+ 3.06 181.1325 C8H15N5+ 1.69 191.0718 C14H9N1+ -6.06 192.0797 C14H10N1+ -5.64 208.0746 C12H8N4+ 1.24 209.1273 C9H15N5O1+ 0.94 221.1062 C15H13N2+ -5.12 223.1217 C15H15N2+ -5.75 225.101 C12H11N5+ 0.49 261.1373 C18H17N2+ -5.12 268.1429 C13H20N2O4+ 4.27 277.132 C16H15N5+ -0.7 291.1686 C14H21N5O2+ -1.27 305.1267 C17H15N5O1+ -1.32 348.1687 C18H24N2O5+ 2.1 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 83.0491 4302572.5 39 181.1322 9367889.0 86 191.073 4438422.0 40 192.0808 3745681.0 34 208.0743 14989042.0 139 209.1271 10747314.0 99 221.1073 6876480.0 63 223.123 106730984.0 999 225.1009 6572423.0 60 261.1386 11456986.0 106 268.1418 14813988.0 137 277.1322 18535300.0 172 291.169 45746572.0 427 305.1271 86255208.0 807 348.168 19142460.0 178 //

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