MassBank Record: AC000218



 Roquefortine C; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000218
RECORD_TITLE: Roquefortine C; LC-ESI-ITFT; MS2; CE=50; 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 193.0713 MS$FOCUSED_ION: PRECURSOR_M/Z 390.1919 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0006-1900000000-2051ddd443a54a28eafb PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0453 C3H5N2+ 8.34 69.0704 C5H9+ 7.41 81.0451 C4H5N2+ 4.64 85.0399 C3H5N2O1+ 3.13 108.0556 C5H6N3+ -0.19 109.0634 C5H7N3+ -0.42 120.0554 C6H6N3+ -1.83 130.0647 C9H8N1+ -3.32 137.0816 C6H9N4+ -4.14 162.0291 C7H4N3O2+ -4.25 163.0607 C7H7N4O1+ -4.45 165.0764 C7H9N4O1+ -4.11 183.1036 C13H13N1+ -3.62 191.0556 C8H7N4O2+ -3.85 192.0634 C8H8N4O2+ -3.97 193.0713 C8H9N4O2+ -3.56 198.1269 C14H16N1+ -4.24 322.1287 C17H16N5O2+ -3.54 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 69.0447 7993591.0 70 69.0699 5050702.0 43 81.0447 8165079.0 71 85.0396 7379821.5 64 108.0556 14362516.0 126 109.0634 6532108.5 57 120.0556 4591159.5 39 130.0651 17391688.0 153 137.0822 4724680.0 41 162.0298 7582047.0 66 163.0614 9100089.0 80 165.0771 19827074.0 175 183.1043 5838511.0 50 191.0563 4914651.5 42 192.0642 24615372.0 218 193.072 112323720.0 999 198.1277 18324124.0 162 322.1298 4771126.5 41 //