MassBank Record: AC000745

Home Search Record Index

Oxaline; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

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

ACCESSION: AC000745
RECORD_TITLE: Oxaline; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 348.1085
MS$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$SPLASH: splash10-00kk-0049000000-9aab6a371bbdea45f77d
PK$ANNOTATION: 108.0558 C5H6N3+ 1.67
  370.1298 C21H16N5O2+ -0.11
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  108.0556 141920.828125 43
  111.0553 113649.0 34
  119.024 147684.703125 44
  161.0458 162029.921875 49
  162.0298 106258.171875 32
  197.0709 298827.625 92
  204.0516 438228.34375 135
  214.0737 210553.203125 64
  214.1226 497189.46875 153
  256.1332 346484.125 106
  260.0931 129000.8125 39
  261.0771 431112.375 133
  263.0927 260913.640625 80
  274.0849 683893.75 211
  275.0927 114042.78125 34
  277.1084 662853.0 205
  281.1285 124477.9765625 37
  288.088 299552.6875 92
  289.072 1840821.75 571
  305.1033 653451.625 202
  306.0985 178714.046875 54
  316.0829 1443716.875 448
  317.0907 1226020.5 380
  318.0985 203818.53125 62
  320.1142 285508.84375 87
  330.0985 192025.0 58
  332.0904 1266468.75 393
  333.087 302513.5 93
  334.0934 139666.40625 42
  342.1349 163325.359375 49
  344.1506 132654.5625 40
  348.1091 3212631.25 999
  349.1169 313008.6875 96
  358.1662 445403.0625 137
  370.1298 215511.84375 66
  374.1611 804999.5625 249
  386.1611 719905.25 223
  402.1561 223829.375 68
//