MassBank Record: AC000222



 Roquefortine C; 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: AC000222
RECORD_TITLE: Roquefortine C; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: Roquefortine C CH$NAME: Roquefortine CH$NAME: 2H-Pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4(3H,5aH)-dione, 10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(1H-imidazol-4-ylmethylene)- CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C22H23N5O2 CH$EXACT_MASS: 389.18517 CH$SMILES: CC(C)(C=C)[C@@]12C[C@H]3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3[C@@H]1NC5=CC=CC=C25 CH$IUPAC: InChI=1S/C22H23N5O2/c1-4-21(2,3)22-10-17-18(28)25-16(9-13-11-23-12-24-13)19(29)27(17)20(22)26-15-8-6-5-7-14(15)22/h4-9,11-12,17,20,26H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b16-9+/t17-,20-,22+/m0/s1 CH$LINK INCHIKEY: SPWSUFUPTSJWNG-JJUKSXGLSA-N CH$LINK: CAS 58735-64-1 CH$LINK: PUBCHEM CID:21608802 CH$LINK: CHEMSPIDER 4941441 CH$LINK: KNAPSACK C00011251
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 2.83 AC$CHROMATOGRAPHY: NAPS_RTI 648 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 412.1732 MS$FOCUSED_ION: PRECURSOR_M/Z 412.1738 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-03di-0061900000-cdf038cef145f2eca082 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 213.0376 C8H6N4O2Na1+ -3.19 214.0455 C8H7N4O2Na1+ -2.83 344.1109 C17H15N5O2Na1+ -2.57 412.1732 C22H23N5O2Na1+ -2.89 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 213.0383 538039.375 226 214.0461 1041466.75 439 344.1118 324940.34375 136 412.1744 2366094.5 999 //