ACCESSION: MSBNK-AAFC-AC000818
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 108.0561
MS$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$SPLASH: splash10-0a4i-1900000000-acc9a641a5dfa836e52d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0454 C4H5N2+ 8.34
  93.0454 C5H5N2+ 7.27
  106.0405 C5H4N3+ 5.02
  107.0483 C5H5N3+ 4.73
  108.0561 C5H6N3+ 4.44
  109.0641 C5H7N3+ 6.0
  110.0715 C5H8N3+ 2.07
  130.0652 C9H8N1+ 0.52
  134.0717 C7H8N3+ 3.19
  136.0508 C6H6N3O1+ 1.98
  145.076 C9H9N2+ -0.19
  146.0604 C9H8N1O1+ 2.45
  147.0554 C8H7N2O1+ 0.78
  155.0606 C10H7N2+ 1.44
  156.0683 C10H8N2+ 0.63
  157.0642 C11H9O1+ -3.81
  157.0762 C10H9N2+ 1.1
  162.0301 C7H4N3O2+ 1.93
  163.0618 C7H7N4O1+ 2.29
  172.063 C10H8N2O1+ -0.65
  173.0709 C10H9N2O1+ -0.22
  177.0765 C8H9N4O1+ -3.26
  181.089 C13H11N1+ 2.15
  183.0555 C11H7N2O1+ 1.17
  184.0629 C11H8N2O1+ -1.15
  185.0708 C11H9N2O1+ -0.75
  198.0914 C13H12N1O1+ 0.27
  205.073 C11H11N1O3+ -1.66
  220.0871 C14H10N3+ 0.8
  235.0968 C14H11N4+ -4.34
  247.0981 C15H11N4+ 1.13
  263.093 C15H11N4O1+ 1.03
  274.1095 C18H14N2O1+ -2.07
  290.1029 C16H12N5O1+ -2.5
  302.1042 C17H12N5O1+ 1.9
  318.0983 C17H12N5O2+ -0.74
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.0455 3859.024658203125 32
  69.0708 46957.28125 401
  81.0447 41290.2890625 352
  82.0534 11382.720703125 96
  93.0447 3804.533447265625 31
  106.04 106340.265625 910
  107.0478 77374.859375 661
  108.049 5280.15087890625 44
  108.0556 116722.203125 999
  109.0634 29606.01953125 252
  110.0713 5858.50146484375 49
  130.0651 26641.74609375 227
  134.0713 5285.76513671875 44
  136.0505 13173.3447265625 111
  145.076 4012.341552734375 33
  146.06 20083.56640625 171
  147.0553 10426.7783203125 88
  155.0604 16821.203125 143
  156.0682 77342.96875 661
  157.0648 4581.18017578125 38
  157.076 77775.1953125 665
  162.0298 73673.5859375 630
  163.0614 55508.94140625 474
  172.0631 4543.06396484375 37
  173.0709 40954.19140625 349
  177.0771 4194.2109375 34
  181.0886 3944.615966796875 32
  183.0553 17272.46875 146
  184.0631 21960.1015625 187
  185.0709 14686.650390625 124
  198.0913 15080.4833984375 128
  205.0733 3864.738525390625 32
  220.0869 4228.05419921875 35
  235.0978 4641.4345703125 38
  247.0978 5383.18408203125 45
  263.0927 5759.88525390625 48
  274.1101 17458.208984375 148
  290.1036 4427.427734375 36
  302.1036 11539.5517578125 97
  318.0985 11834.958984375 100
//