ACCESSION: MSBNK-AAFC-AC000788
RECORD_TITLE: Neoxaline; 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 bissettii
CH$NAME: Neoxaline
CH$NAME: (3E,7aS,12aR)-6-Hydroxy-3-(1H-imidazol-4-ylmethylene)-12-methoxy-7a-(2-methyl-3-buten-2-yl)-6,7,7a,12-tetrahydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H25N5O4
CH$EXACT_MASS: 435.19064
CH$SMILES: C=CC(C)(C)[C@]12C[C@@H](C(=O)N3/C(=C/c4cnc[nH]4)/C(=N[C@@]23N(c2ccccc12)OC)O)O
CH$IUPAC: InChI=1S/C23H25N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-10,12-13,18,29H,1,11H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t18-,22-,23-/m0/s1
CH$LINK: INCHIKEY
HHLNXXASUKFCCX-FUNOPTADSA-N
CH$LINK: CAS
909900-78-3
CH$LINK: PUBCHEM
CID:72546916
CH$LINK: CHEMSPIDER
10276693
CH$LINK: KNAPSACK
C00011265
CH$LINK: COMPTOX
DTXSID80893992
AC$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 2.68
AC$CHROMATOGRAPHY: NAPS_RTI 684
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 336.0999
MS$FOCUSED_ION: PRECURSOR_M/Z 436.1974
MS$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: splash10-000i-0049100000-bef1573d5636415eda71
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
166.0977 C8H12N3O1+ 1.29
203.0802 C9H9N5O1+ 0.26
204.0845 C6H12N4O4+ -3.85
214.1231 C14H16N1O1+ 2.1
215.1262 C9H17N3O3+ -1.1
262.0809 C12H12N3O4+ -5.02
263.0851 C21H11+ -1.67
264.0951 C21H12+ 6.57
278.1043 C15H12N5O1+ 2.42
279.1071 C12H15N4O4+ -5.96
280.1102 C18H16O3+ 2.86
289.072 C16H9N4O2+ 0.04
290.0753 C22H10O1+ 9.23
291.0786 C20H9N3+ -1.71
292.0829 C15H10N5O2+ 0.05
308.1064 C22H14N1O1+ -1.94
318.072 C17H10N4O3+ -8.56
319.0778 C23H11O2+ 7.65
320.0807 C21H10N3O1+ -3.54
321.0884 C21H11N3O1+ -3.92
334.0935 C17H12N5O3+ 0.16
335.0969 C23H13N1O2+ 8.41
336.0999 C21H12N4O1+ -1.95
337.1073 C21H13N4O1+ -3.21
374.1897 C23H24N3O2+ 9.07
376.2047 C23H26N3O2+ 7.28
388.1688 C23H22N3O3+ 8.33
405.1703 C23H23N3O4+ 4.93
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
166.0975 34367.1171875 37
203.0801 29102.341796875 31
204.0853 32200.166015625 34
214.1226 38740.0 41
215.1264 50978.00390625 55
216.1297 33067.6796875 35
262.0822 33271.8046875 35
263.0855 43348.84765625 47
264.0934 37008.1171875 40
278.1036 29658.201171875 31
279.1088 41753.23828125 45
280.1094 45918.41796875 49
289.072 107162.1171875 117
290.0726 219372.5625 242
291.0791 330427.625 365
292.0829 36209.65234375 39
308.107 43527.55078125 47
318.0747 35179.609375 37
319.0754 113365.9375 124
320.0818 214763.640625 237
321.0897 37519.05078125 40
334.0934 129072.9453125 142
335.0941 461570.875 510
336.1006 902201.375 999
337.1084 259528.015625 286
374.1863 33498.828125 36
376.202 42545.2421875 46
388.1656 36828.34765625 39
404.1659 43547.35546875 47
405.1683 305347.125 337
//
