MassBank Record: AC000746

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Oxaline; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000746
RECORD_TITLE: Oxaline; LC-ESI-ITFT; MS2; CE: 55; 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: 447.19063999999997349732439033687114715576171875
CH$SMILES: CC(C)(C=C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC
CH$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$LINK: CAS 55623-37-5
CH$LINK: CHEMSPIDER 10225680
CH$LINK: INCHIKEY SOHAVULMGIITDH-ZXPSTKSJSA-N
CH$LINK: KNAPSACK C00011266
CH$LINK: PUBCHEM CID:70698220

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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 705
AC$CHROMATOGRAPHY: RETENTION_TIME 2.73
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 261.0764
MS$FOCUSED_ION: PRECURSOR_M/Z 448.1974
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-03di-0492000000-69490a454a29759c538c
PK$ANNOTATION: 69.0705 C5H9+ 8.86
  119.024 C6H3N2O1+ 0.15
  121.0396 C6H5N2O1+ -0.28
  305.0921 C18H13N2O3+ 0.12
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  69.0699 369942.15625 54
  81.0447 1406985.375 211
  93.0447 217303.375 31
  106.04 673189.4375 100
  107.0478 1274417.0 191
  108.0556 1406129.75 211
  111.0553 342599.59375 50
  118.04 472532.625 70
  119.024 1118675.375 167
  121.0396 282796.4375 41
  133.0509 356174.34375 52
  161.0458 408034.375 60
  162.0298 305639.5625 45
  169.076 551471.75 82
  171.0553 367000.71875 54
  181.0886 639504.0 95
  185.0709 253793.578125 37
  196.1121 348979.15625 51
  197.0709 996970.1875 149
  198.0662 244120.671875 35
  199.0488 280245.8125 41
  204.0516 876718.625 131
  214.0737 515530.53125 76
  214.1226 1181298.75 177
  219.0791 308651.46875 45
  233.0822 352573.59375 52
  234.0662 360275.90625 53
  234.09 856313.6875 128
  235.0978 362777.59375 53
  245.0808 491978.125 73
  246.0887 976317.375 146
  260.0931 1207178.75 181
  261.0771 6619550.5 999
  262.0849 489544.0625 72
  263.0927 890964.0625 133
  274.0849 1618265.375 243
  275.0927 313309.3125 46
  277.1097 778718.5625 116
  288.088 1016027.75 152
  289.072 2551781.25 384
  289.0958 616759.375 92
  290.0798 370592.125 54
  301.072 513527.6875 76
  305.0921 321542.46875 47
  316.0829 1820269.5 273
  317.0907 2048107.25 308
  318.0985 218833.515625 32
  320.1142 216832.484375 31
  333.0856 240734.21875 35
  342.1349 368927.28125 54
  344.1506 241189.515625 35
  348.1091 385002.4375 57
  358.1662 299256.90625 44
  374.1611 238847.765625 35
//