MassBank Record: AC000817

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Roquefortine L; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

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

ACCESSION: 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$EXACT_MASS: 403.16442999999998164639691822230815887451171875
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 162.03
MS$FOCUSED_ION: PRECURSOR_M/Z 404.1712
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0cdi-1912000000-604fd06aa3e0b2df82cc
PK$ANNOTATION: 81.0454 C4H5N2+ 8.34
  146.06 C9H8N1O1+ -0.29
  198.0913 C13H12N1O1+ -0.23
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
//