ACCESSION: MSBNK-AAFC-AC000841
RECORD_TITLE: Trichodermamide A; 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 corvianum
CH$NAME: Trichodermamide A
CH$NAME: (4aS,5R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,5,8-trihydroxy-4,5,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C20H20N2O9
CH$EXACT_MASS: 432.11685
CH$SMILES: COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H](C=C[C@H]([C@]4(C3)O)O)O)OC
CH$IUPAC: InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14-,17+,20+/m1/s1
CH$LINK: INCHIKEY
ZQOKLOPATOTAEE-OVCSSCHWSA-N
CH$LINK: PUBCHEM
CID:10982906
CH$LINK: CHEMSPIDER
9158107
CH$LINK: KNAPSACK
C00045116
CH$LINK: COMPTOX
DTXSID40894001
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$CHROMATOGRAPHY: RETENTION_TIME 2.8
AC$CHROMATOGRAPHY: NAPS_RTI 731
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 192.066
MS$FOCUSED_ION: PRECURSOR_M/Z 433.1236
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$SPLASH: splash10-0006-3900000000-a9c558345e997ed869ea
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
94.087 C3H12N1O2+ 7.91
123.0448 C7H7O2+ 6.05
156.0809 C11H10N1+ 0.74
177.0422 C9H7N1O3+ 0.93
192.066 C10H10N1O3+ 2.53
192.081 C14H10N1+ 1.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.9192 1880.6683349609375 61
53.5264 2027.00634765625 65
54.4645 2272.03857421875 73
56.9657 5147.54931640625 168
65.5751 2145.3896484375 69
67.6849 2076.76318359375 67
94.0863 2349.98095703125 76
123.0441 3725.8359375 121
137.2892 2505.86181640625 81
142.5976 2622.812255859375 85
151.3461 2792.7373046875 91
156.0808 2827.395751953125 92
177.042 5528.25341796875 181
192.0655 30317.193359375 999
192.0808 3144.60546875 102
204.705 2578.775146484375 84
206.1571 2865.926513671875 93
//
