ACCESSION: MSBNK-AAFC-AC000778
RECORD_TITLE: Glandicoline B; 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
PUBLICATION: Visagie, C. M.; Renaud, J. B.; Burgess, K. M. N.; Malloch, D. W.; Clark, D.; Ketch, L.; Urb, M.; Louis-Seize, G.; Assabgui, R.; Sumarah, M. W.; et al. Fifteen New Species of Penicillium. Persoonia - Molecular Phylogeny and Evolution of Fungi 2016, 36 (1), 247–80. DOI:10.3767/003158516x691627
COMMENT: CONFIDENCE Penicillium bissettii
CH$NAME: Glandicoline B
CH$NAME: (3E)-2,6,12-Trihydroxy-3-(1H-imidazol-5-ylmethylene)-7a-(2-methyl-3-buten-2-yl)-7a,12-dihydro-3H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indol-5-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C22H21N5O4
CH$EXACT_MASS: 419.15934
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)O)O)O
CH$IUPAC: InChI=1S/C22H21N5O4/c1-4-20(2,3)21-10-17(28)19(30)26-16(9-13-11-23-12-24-13)18(29)25-22(21,26)27(31)15-8-6-5-7-14(15)21/h4-12,28,31H,1H2,2-3H3,(H,23,24)(H,25,29)/b16-9+/t21-,22-/m0/s1
CH$LINK: INCHIKEY
YEVSOYBNHBOQJZ-UNPMEJEESA-N
CH$LINK: PUBCHEM
CID:51136326
CH$LINK: CHEMSPIDER
58837808
CH$LINK: COMPTOX
DTXSID20894029
AC$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 2.6
AC$CHROMATOGRAPHY: NAPS_RTI 643
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 289.0722
MS$FOCUSED_ION: PRECURSOR_M/Z 420.1661
MS$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: splash10-000i-0095000000-639188f11db6b28716e8
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
234.0898 C14H10N4+ -0.83
261.0773 C15H9N4O1+ 0.85
262.0852 C15H10N4O1+ 1.13
263.0934 C15H11N4O1+ 2.55
289.0722 C16H9N4O2+ 0.73
290.0795 C16H10N4O2+ -1.08
306.0999 C18H14N2O3+ 0.04
307.082 C16H11N4O3+ -1.79
318.0752 C17H10N4O3+ 1.5
334.0942 C19H14N2O4+ -1.79
335.1021 C19H15N2O4+ -1.56
351.0964 C17H13N5O4+ 0.62
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
234.09 86528.21875 86
261.0771 350007.34375 351
262.0849 82659.8984375 82
263.0927 59501.20703125 58
289.072 993790.1875 999
290.0798 50237.51171875 49
306.0999 50034.0859375 49
307.0826 53613.94140625 52
318.0747 208604.828125 208
334.0948 245931.734375 246
335.1026 286342.0 287
351.0962 96075.3203125 95
//
