MassBank Record: AC000218

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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)

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, 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: 389.18517000000002781234798021614551544189453125
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$LINK: CAS 58735-64-1
CH$LINK: CHEMSPIDER 10246629
CH$LINK: COMPTOX DTXSID20891816
CH$LINK: INCHIKEY SPWSUFUPTSJWNG-JJUKSXGLSA-N
CH$LINK: KNAPSACK C00011251
CH$LINK: PUBCHEM CID:21608802

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 733
AC$CHROMATOGRAPHY: RETENTION_TIME 2.77
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0006-1900000000-4e37961560451052747f
PK$ANNOTATION: 69.0453 C3H5N2+ 8.34
  108.0556 C5H6N3+ -0.19
  109.0634 C5H7N3+ -0.42
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
//