ACCESSION: MSBNK-AAFC-AC000787
RECORD_TITLE: Neoxaline; LC-ESI-ITFT; MS2; CE: 20; 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$NAME: Neoxaline
CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-6,7,7a,12-tetrahydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₃H₂₅N₅O₄
CH$EXACT_MASS: 435.19064
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS 909900-78-3
CH$LINK: PUBCHEM CID:72546916
CH$LINK: CHEMSPIDER 10276693
CH$LINK: KNAPSACK C00011265
CH$LINK: COMPTOX DTXSID80893992

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 2.68
AC$CHROMATOGRAPHY: NAPS_RTI 684
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 405.1699
MS$FOCUSED_ION: PRECURSOR_M/Z 436.1974
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$SPLASH: splash10-0a4i-0003900000-bb05604608b679a1cd65
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  335.0971 C23H13N1O2+ 9.01
  336.1006 C21H12N4O1+ 0.13
  337.1072 C21H13N4O1+ -3.51
  403.1641 C22H21N5O3+ 0.55
  405.1699 C23H23N3O4+ 3.94
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  335.0941 280981.28125 119
  336.1006 533288.3125 227
  337.1084 274996.59375 116
  403.1639 113039.5390625 47
  404.1669 206985.984375 87
  405.1683 2336001.5 999
//