ACCESSION: MSBNK-AAFC-AC000779
RECORD_TITLE: Glandicoline B; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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 2.6
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 261.0774
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: splash10-03di-0091000000-75345ba4a2eb96e0f372
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
233.0821 C14H9N4+ -0.29
234.0664 C14H8N3O1+ 0.93
234.0897 C14H10N4+ -1.26
235.0744 C14H9N3O1+ 1.67
261.0774 C15H9N4O1+ 1.23
262.0852 C15H10N4O1+ 1.13
263.0929 C15H11N4O1+ 0.65
277.072 C15H9N4O2+ 0.04
289.0724 C16H9N4O2+ 1.43
290.0795 C16H10N4O2+ -1.08
306.099 C16H12N5O2+ 1.52
307.0817 C16H11N4O3+ -2.77
318.0751 C17H10N4O3+ 1.18
334.0941 C17H12N5O3+ 1.96
335.1025 C19H15N2O4+ -0.37
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
233.0822 32581.974609375 36
234.0662 41102.77734375 45
234.09 204844.453125 232
235.074 43233.890625 48
261.0771 877685.125 999
262.0849 105512.9296875 119
263.0927 119556.8359375 135
277.072 52268.2734375 58
289.072 538192.5 612
290.0798 138813.109375 157
306.0985 40090.6171875 44
307.0826 30845.673828125 34
318.0747 218305.265625 247
334.0934 70199.6015625 78
335.1026 55245.69140625 61
//
