ACCESSION: MSBNK-AAFC-AC000743
RECORD_TITLE: Oxaline; 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 amphipolaria

CH$NAME: Oxaline
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₄H₂₅N₅O₄
CH$EXACT_MASS: 447.19064
CH$SMILES: C=CC(C)(C)[C@]12C=C(C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)OC
CH$IUPAC: InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24-/m0/s1
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: CAS 55623-37-5
CH$LINK: PUBCHEM CID:70698220
CH$LINK: CHEMSPIDER 10225680
CH$LINK: KNAPSACK C00011266

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$CHROMATOGRAPHY: RETENTION_TIME 2.73
AC$CHROMATOGRAPHY: NAPS_RTI 705
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 417.1785
MS$FOCUSED_ION: PRECURSOR_M/Z 448.1974
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$SPLASH: splash10-014j-0004900000-516c6f79f542554bfc74
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  332.0876 C18H12N4O3+ -8.36
  348.1082 C18H14N5O3+ -2.58
  349.1161 C18H15N5O3+ -2.36
  374.1603 C21H20N5O2+ -2.26
  386.1603 C22H20N5O2+ -2.19
  416.1709 C23H22N5O3+ -1.94
  417.1785 C23H23N5O3+ -2.47
  448.1966 C24H26N5O4+ -2.95
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  332.0904 831623.0625 31
  348.1091 7506994.0 294
  349.1169 3936626.25 153
  374.1611 939862.1875 35
  386.1611 1790251.125 69
  416.1717 1310166.25 50
  417.1795 25444462.0 999
  448.1979 2685199.75 104
//