ACCESSION: MSBNK-AAFC-AC000784
RECORD_TITLE: Hydroxy-roquefortine C; 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$NAME: Hydroxy-roquefortine C
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₂₃N₅O₃
CH$EXACT_MASS: 405.18008
CH$SMILES: CC(C)(C=C)C12CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3C1N(C5=CC=CC=C25)O
CH$IUPAC: InChI=1S/C22H23N5O3/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/h4-9,11-12,17,20,30H,1,10H2,2-3H3,(H,23,24)(H,25,28)/b15-9+
CH$LINK: INCHIKEY NNCYWYKIMLRIRQ-OQLLNIDSSA-N
CH$LINK: PUBCHEM CID:91820316
CH$LINK: COMPTOX DTXSID60894048

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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 673
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 193.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 406.1868
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$SPLASH: splash10-0006-0912000000-b928240afbc875dda8f5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  108.0561 C5H6N3+ 4.44
  110.0713 C5H8N3+ 0.25
  130.0653 C9H8N1+ 1.29
  136.0507 C6H6N3O1+ 1.25
  162.0302 C7H4N3O2+ 2.54
  175.0616 C8H7N4O1+ 0.99
  184.1124 C13H14N1+ 1.69
  185.0705 C11H9N2O1+ -2.37
  191.0569 C8H7N4O2+ 2.95
  192.0637 C8H8N4O2+ -2.41
  193.0723 C8H9N4O2+ 1.62
  198.1287 C14H16N1+ 4.85
  207.0509 C8H7N4O3+ -1.67
  214.1227 C14H16N1O1+ 0.23
  320.114 C17H14N5O2+ -0.59
  321.0953 C17H13N4O3+ -9.04
  338.1249 C17H16N5O3+ 0.44
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  58.5778 1983.2796630859375 45
  69.0707 4112.99658203125 95
  79.4259 2222.27587890625 51
  84.3859 2181.462646484375 50
  108.0556 4484.96240234375 104
  110.0713 2581.601318359375 59
  130.0651 5425.4296875 126
  136.0505 3989.850830078125 93
  162.0298 14407.8720703125 338
  168.1288 2671.3701171875 61
  175.0614 2498.486572265625 57
  184.1121 4958.22802734375 115
  185.0709 2710.4326171875 62
  191.0563 2539.857421875 58
  192.0642 5673.41796875 132
  193.072 42421.03125 999
  198.1277 5524.36376953125 129
  207.0512 5292.97216796875 123
  214.1226 3660.403076171875 85
  280.9305 2933.7138671875 68
  320.1142 11800.08203125 277
  321.0982 3213.664794921875 74
  338.1248 11782.697265625 276
//