ACCESSION: MSBNK-AAFC-AC000815
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium bissettii

CH$NAME: Roquefortine L
CH$NAME: (3E,10bR,11aS)-3-(1H-Imidazol-5-ylmethylene)-10b-(2-methyl-3-buten-2-yl)-11,11a-dihydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,10bH)-dione 6-oxide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₁N₅O₃
CH$EXACT_MASS: 403.16443
CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1=[N+](C5=CC=CC=C25)[O-]
CH$IUPAC: InChI=1S/C22H21N5O3/c1-4-21(2,3)22-10-17-18(28)25-15(9-13-11-23-12-24-13)19(29)26(17)20(22)27(30)16-8-6-5-7-14(16)22/h4-9,11-12,17H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
CH$LINK: INCHIKEY JKXUAFUJOVITSU-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:91820590
CH$LINK: CHEMSPIDER 58828713
CH$LINK: COMPTOX DTXSID00894027

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.5
AC$CHROMATOGRAPHY: NAPS_RTI 595
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 319.1067
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1712
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$SPLASH: splash10-0wmr-0639300000-ca269ee2ae4fc9e5cd03
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  108.0559 C5H6N3+ 2.59
  136.0508 C6H6N3O1+ 1.98
  155.0606 C10H7N2+ 1.44
  157.0769 C10H9N2+ 5.55
  162.0299 C7H4N3O2+ 0.69
  163.0618 C7H7N4O1+ 2.29
  163.0737 C8H9N3O1+ -1.89
  191.0564 C8H7N4O2+ 0.33
  192.0639 C8H8N4O2+ -1.36
  193.0731 C10H11N1O3+ -1.24
  196.1124 C14H14N1+ 1.59
  198.0913 C13H12N1O1+ -0.23
  205.0715 C9H9N4O2+ -2.38
  212.1072 C14H14N1O1+ 0.95
  214.1228 C14H16N1O1+ 0.7
  241.1332 C15H17N2O1+ -1.43
  252.1028 C16H14N1O2+ 3.54
  318.099 C17H12N5O2+ 1.46
  319.1067 C17H13N5O2+ 1.06
  320.114 C17H14N5O2+ -0.59
  334.0952 C17H12N5O3+ 5.25
  335.1017 C17H13N5O3+ 1.28
  336.1091 C17H14N5O3+ 0.01
  348.1086 C18H14N5O3+ -1.43
  387.1703 C22H21N5O2+ 3.44
  404.1721 C22H22N5O3+ 0.97
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  69.0709 26528.857421875 160
  108.0556 5389.37158203125 31
  136.0505 12838.7578125 77
  155.0604 10922.7109375 65
  157.076 9080.421875 54
  162.0298 67367.1328125 410
  163.0614 28027.2734375 170
  163.074 6257.93212890625 37
  191.0563 71240.6015625 433
  192.0642 18817.595703125 113
  193.0733 22443.310546875 136
  196.1121 5675.81396484375 33
  198.0913 5487.98193359375 32
  205.072 44537.24609375 270
  212.107 9925.232421875 59
  214.1226 42950.3046875 261
  241.1335 5413.146484375 32
  252.1019 30193.638671875 183
  318.0985 16145.31640625 97
  319.1064 163778.109375 999
  320.1142 6218.1220703125 36
  334.0934 18829.9375 113
  335.1013 58064.6796875 353
  336.1091 79563.3984375 484
  348.1091 11024.1083984375 66
  387.169 38901.6640625 236
  404.1717 161725.75 986
//