ACCESSION: MSBNK-AAFC-AC000785
RECORD_TITLE: Hydroxy-roquefortine C; 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$NAME: Hydroxy-roquefortine C
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.66
AC$CHROMATOGRAPHY: NAPS_RTI 673
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 108.056
MS$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$SPLASH: splash10-0a5c-1900000000-37a1af4e143d44927cb6
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0454 C4H5N2+ 8.34
  106.0405 C5H4N3+ 5.02
  108.056 C5H6N3+ 3.52
  109.0637 C5H7N3+ 2.33
  130.0653 C9H8N1+ 1.29
  136.0505 C6H6N3O1+ -0.22
  146.0606 C9H8N1O1+ 3.82
  162.0298 C7H4N3O2+ 0.07
  163.0613 C7H7N4O1+ -0.77
  165.0772 C7H9N4O1+ 0.74
  169.0756 C11H9N2+ -2.53
  192.064 C8H8N4O2+ -0.84
  193.0722 C8H9N4O2+ 1.1
  207.0504 C8H7N4O3+ -4.09
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  55.3234 2035.4014892578125 61
  66.6755 2518.13330078125 76
  69.0456 3318.06005859375 100
  69.0707 4004.8876953125 121
  76.5171 2334.7060546875 70
  81.0447 9268.330078125 283
  96.4877 3062.960693359375 92
  106.04 15759.6923828125 482
  108.0556 32595.115234375 999
  109.0634 2418.897216796875 73
  112.7876 2120.744140625 64
  130.0651 23586.818359375 722
  132.2558 2710.248291015625 82
  136.0505 4286.97802734375 130
  143.1723 2813.886962890625 85
  146.06 5599.18798828125 170
  162.0298 11290.5947265625 345
  163.0614 3569.065185546875 108
  165.0771 5606.69677734375 171
  169.076 3165.732177734375 96
  192.0642 10882.4609375 332
  193.072 26000.41015625 796
  207.0512 4035.481689453125 122
  281.2383 3047.82861328125 92
  288.3376 2606.6640625 78
//