ACCESSION: MSBNK-AAFC-AC000783
RECORD_TITLE: Hydroxy-roquefortine C; 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$NAME: Hydroxy-roquefortine C
CH$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 30(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$FOCUSED_ION: BASE_PEAK 338.1251
MS$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$SPLASH: splash10-007c-0519100000-e531059935557bd5732b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  69.0705 C5H9+ 8.86
  108.0558 C5H6N3+ 1.67
  130.065 C9H8N1+ -1.01
  146.06 C9H8N1O1+ -0.29
  162.0296 C7H4N3O2+ -1.16
  184.113 C13H14N1+ 4.95
  192.0651 C10H10N1O3+ -2.16
  193.0722 C8H9N4O2+ 1.1
  198.1277 C14H16N1+ -0.2
  205.0733 C11H11N1O3+ -0.2
  214.1229 C14H16N1O1+ 1.17
  245.1595 C10H21N4O3+ -5.34
  272.1981 C16H24N4+ -5.36
  293.1025 C16H13N4O2+ -2.7
  310.1325 C18H18N2O3+ 4.22
  320.1155 C19H16N2O3+ -0.12
  321.0955 C17H13N4O3+ -8.41
  332.1159 C20H16N2O3+ 1.08
  338.1251 C17H16N5O3+ 1.04
  350.1262 C18H16N5O3+ 4.14
  388.1768 C22H22N5O2+ 0.01
  406.1891 C22H24N5O3+ 4.29
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  63.2016 2491.64697265625 37
  69.0699 3405.582275390625 51
  75.7923 2238.407470703125 33
  76.7672 2464.017578125 36
  108.0556 2882.990478515625 43
  129.5727 2322.836181640625 34
  130.0651 2941.618408203125 44
  146.06 2852.549072265625 42
  162.0298 5410.2607421875 82
  184.1121 5939.48583984375 90
  192.0655 5911.0361328125 90
  193.072 39100.51171875 601
  198.1277 3227.060302734375 48
  205.0733 3549.25732421875 53
  214.1226 4281.4521484375 64
  244.8617 2427.53125 36
  245.1608 2668.7607421875 40
  272.1996 2407.58203125 36
  293.1033 3827.62451171875 57
  310.1312 2751.8857421875 41
  320.1155 23209.2265625 356
  321.0982 17799.97265625 273
  332.1155 3438.504638671875 51
  338.1248 64932.2890625 999
  350.1248 4681.6923828125 71
  388.1768 9861.9677734375 150
  406.1874 15400.6474609375 236
//