ACCESSION: MSBNK-AAFC-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, 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 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 10246629
CH$LINK: KNAPSACK C00011251
CH$LINK: COMPTOX DTXSID20891816

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 2.77
AC$CHROMATOGRAPHY: NAPS_RTI 733
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: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0006-1900000000-4e37961560451052747f
PK$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
//