ACCESSION: MSBNK-AAFC-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: 447.19064
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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE)
AC$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 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: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-03di-0492000000-69490a454a29759c538c
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
69.0705 C5H9+ 8.86
81.0452 C4H5N2+ 5.87
93.0451 C5H5N2+ 4.04
106.0401 C5H4N3+ 1.24
107.0479 C5H5N3+ 0.99
108.0557 C5H6N3+ 0.74
111.0554 C5H7N2O1+ 1.03
118.0399 C6H4N3+ -0.58
119.024 C6H3N2O1+ 0.15
121.0396 C6H5N2O1+ -0.28
133.0507 C6H5N4+ -1.23
161.0453 C7H5N4O1+ -2.94
162.0294 C7H4N3O2+ -2.39
169.0756 C11H9N2+ -2.53
171.0548 C10H7N2O1+ -2.84
181.0882 C13H11N1+ -2.26
185.0706 C11H9N2O1+ -1.83
196.1117 C14H14N1+ -1.98
197.0706 C12H9N2O1+ -1.72
198.0657 C11H8N3O1+ -2.43
199.0482 C9H5N5O1+ -3.24
204.0512 C8H6N5O2+ -1.86
214.0733 C12H10N2O2+ -1.75
214.122 C14H16N1O1+ -3.04
219.0779 C14H9N3+ -5.47
233.0816 C14H9N4+ -2.44
234.0656 C14H8N3O1+ -2.49
234.0896 C14H10N4+ -1.68
235.0973 C14H11N4+ -2.21
245.0815 C14H13O4+ 2.73
246.0892 C14H14O4+ 2.2
260.0927 C15H10N5+ -1.4
261.0764 C15H9N4O1+ -2.6
262.084 C15H10N4O1+ -3.45
263.0921 C15H11N4O1+ -2.39
274.084 C16H10N4O1+ -3.3
275.0922 C16H11N4O1+ -1.93
277.1093 C18H15N1O2+ -1.57
288.0872 C16H10N5O1+ -2.69
289.071 C16H9N4O2+ -3.42
289.0964 C16H11N5O1+ 2.08
290.0771 C16H10N4O2+ -9.36
301.0708 C17H9N4O2+ -3.95
305.0921 C18H13N2O3+ 0.12
316.0822 C17H10N5O2+ -2.16
317.0899 C17H11N5O2+ -2.55
318.0975 C17H12N5O2+ -3.26
320.1139 C17H14N5O2+ -0.9
333.085 C17H11N5O3+ -1.86
342.1345 C20H16N5O1+ -1.26
344.1499 C20H18N5O1+ -1.98
348.1082 C18H14N5O3+ -2.58
358.1657 C21H20N5O1+ -1.49
374.1606 C21H20N5O2+ -1.45
PK$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
//
