MassBank Record: AC000816

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Roquefortine L; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: AC000816
RECORD_TITLE: Roquefortine L; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 319.1071
MS$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$SPLASH: splash10-02t9-1926000000-c1413f1490eaa7547ce4
PK$ANNOTATION: 108.056 C5H6N3+ 3.52
  158.0839 C10H10N2+ 0.29
  177.0771 C8H9N4O1+ 0.12
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  69.0708 50281.0546875 343
  108.0556 26331.787109375 179
  136.0505 12100.7861328125 81
  147.0553 5183.80419921875 34
  155.0604 5204.88427734375 34
  156.0682 9975.3271484375 67
  157.076 24905.92578125 169
  158.0839 12684.2080078125 85
  162.0298 120193.0859375 823
  163.0614 66914.203125 457
  163.074 7533.9814453125 50
  173.0709 19384.08203125 131
  177.0771 9584.478515625 64
  184.0631 5253.677734375 35
  191.0563 51097.5078125 349
  192.0642 22397.626953125 152
  193.072 14355.845703125 97
  196.1121 5504.8955078125 36
  198.0913 14252.4755859375 96
  205.072 34063.515625 232
  212.107 5088.86328125 33
  214.1226 27354.763671875 186
  223.123 5355.33251953125 35
  241.1335 10266.80859375 69
  252.1019 17884.34765625 121
  275.1165 5521.28271484375 36
  291.1115 6243.646484375 41
  297.0645 10956.962890625 74
  302.1036 11040.2353515625 74
  318.0985 43897.75390625 300
  319.1077 145799.84375 999
  335.1013 71300.53125 488
  336.1091 26561.576171875 181
  387.169 10514.056640625 71
  404.1717 32817.6875 224
//