MassBank Record: AC000818

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Roquefortine L; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$EXACT_MASS: 403.16442999999998164639691822230815887451171875
CH$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: CHEMSPIDER 58828713
CH$LINK: COMPTOX DTXSID00894027
CH$LINK: INCHIKEY JKXUAFUJOVITSU-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:91820590

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 595
AC$CHROMATOGRAPHY: RETENTION_TIME 2.5
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a4i-1900000000-acc9a641a5dfa836e52d
PK$ANNOTATION: 81.0454 C4H5N2+ 8.34
  145.076 C9H9N2+ -0.19
  173.0709 C10H9N2O1+ -0.22
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
//