ACCESSION: MSBNK-AAFC-AC000744
RECORD_TITLE: Oxaline; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.73
AC$CHROMATOGRAPHY: NAPS_RTI 705
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 348.1084
MS$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$SPLASH: splash10-0002-0009100000-335ea48c982eff10f9e9
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  204.0512 C8H6N5O2+ -1.86
  256.1325 C14H16N4O1+ 2.5
  277.1084 C16H13N4O1+ 0.06
  289.071 C16H9N4O2+ -3.42
  305.1028 C17H13N4O2+ -1.61
  316.0823 C17H10N5O2+ -1.85
  317.0903 C17H11N5O2+ -1.29
  330.098 C18H12N5O2+ -1.62
  332.0888 C18H12N4O3+ -4.75
  333.0967 C18H13N4O3+ -4.51
  348.1084 C18H14N5O3+ -2.01
  349.1162 C18H15N5O3+ -2.07
  358.1652 C21H20N5O1+ -2.89
  374.1605 C21H20N5O2+ -1.72
  385.1531 C22H19N5O2+ -0.57
  386.1603 C22H20N5O2+ -2.19
  402.1553 C22H20N5O3+ -1.87
  417.1787 C23H23N5O3+ -1.99
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  204.0516 374554.03125 32
  256.1319 752186.5625 65
  277.1084 389761.34375 33
  289.072 592843.3125 51
  305.1033 892822.6875 77
  316.0829 805111.0 70
  317.0907 606645.6875 52
  330.0985 381902.8125 32
  332.0904 3115035.5 273
  333.0982 544601.625 47
  348.1091 11328801.0 999
  349.1169 2758780.25 242
  358.1662 697436.1875 60
  374.1611 1716154.25 150
  385.1533 516939.1875 44
  386.1611 2157066.75 189
  402.1561 845760.375 73
  417.1795 2327157.25 204
//