ACCESSION: MSBNK-AAFC-AC000817
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 162.03
MS$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$SPLASH: splash10-0cdi-1912000000-604fd06aa3e0b2df82cc
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0454 C4H5N2+ 8.34
  82.0532 C4H6N2+ 7.92
  106.0405 C5H4N3+ 5.02
  107.0483 C5H5N3+ 4.73
  108.0562 C5H6N3+ 5.37
  109.0638 C5H7N3+ 3.25
  130.0653 C9H8N1+ 1.29
  136.0506 C6H6N3O1+ 0.51
  146.06 C9H8N1O1+ -0.29
  147.0556 C8H7N2O1+ 2.14
  155.0606 C10H7N2+ 1.44
  156.0684 C10H8N2+ 1.27
  157.0761 C10H9N2+ 0.46
  158.084 C10H10N2+ 0.92
  162.03 C7H4N3O2+ 1.31
  163.0616 C7H7N4O1+ 1.07
  163.0748 C10H11O2+ -3.43
  173.0714 C10H9N2O1+ 2.67
  177.0772 C8H9N4O1+ 0.69
  183.0551 C11H7N2O1+ -1.02
  184.0632 C11H8N2O1+ 0.48
  185.0713 C11H9N2O1+ 1.96
  191.0566 C8H7N4O2+ 1.38
  192.0643 C8H8N4O2+ 0.72
  198.0913 C13H12N1O1+ -0.23
  201.0664 C11H9N2O2+ 2.75
  205.0722 C9H9N4O2+ 1.03
  214.1229 C14H16N1O1+ 1.17
  252.1015 C16H14N1O2+ -1.62
  274.1089 C16H12N5+ 0.67
  290.1039 C16H12N5O1+ 0.94
  291.1117 C16H13N5O1+ 0.85
  302.1045 C19H14N2O2+ -1.58
  318.0988 C17H12N5O2+ 0.83
  319.1066 C17H13N5O2+ 0.75
  335.1015 C17H13N5O3+ 0.68
  336.1086 C17H14N5O3+ -1.48
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  69.0708 60330.53515625 477
  81.0447 15140.24609375 118
  82.0525 11583.361328125 90
  106.04 37061.33984375 292
  107.0478 43653.16015625 344
  108.0556 55788.03515625 441
  108.0634 4134.224609375 31
  109.0634 19223.517578125 151
  130.0651 6260.91650390625 48
  136.0505 16375.2236328125 128
  146.06 11956.3447265625 93
  147.0553 5507.72802734375 42
  155.0604 12259.974609375 96
  156.0682 37862.21484375 299
  157.076 38400.20703125 303
  158.0839 15976.26953125 125
  162.0298 126180.0546875 999
  163.0614 84008.53125 664
  163.0754 5391.44677734375 41
  173.0709 35775.2265625 282
  177.0771 10509.74609375 82
  183.0553 11393.1640625 89
  184.0631 15615.8125 122
  185.0709 16857.662109375 132
  191.0563 20182.94921875 158
  192.0642 13720.61328125 107
  198.0913 10698.86328125 83
  201.0658 4418.619140625 34
  205.072 20510.064453125 161
  214.1226 18115.740234375 142
  252.1019 5877.041015625 45
  274.1087 14177.34765625 111
  290.1036 14997.2294921875 117
  291.1115 9734.0556640625 76
  302.105 26664.66015625 210
  318.0985 44192.921875 349
  319.1064 50908.0234375 402
  335.1013 33596.30859375 265
  336.1091 10894.4609375 85
//