ACCESSION: MSBNK-AAFC-AC000839
RECORD_TITLE: Trichodermamide A; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 2.8
AC$CHROMATOGRAPHY: NAPS_RTI 731
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 248.0554
MS$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$SPLASH: splash10-0002-2590200000-81392f7d1e970bc6e206
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  138.0028 C2H4N1O6+ -3.54
  192.0654 C10H10N1O3+ -0.59
  197.1071 C13H13N2+ -1.18
  199.0416 C15H5N1+ -0.27
  220.0607 C11H10N1O4+ 1.25
  248.0554 C12H10N1O5+ 0.27
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  67.6066 2597.7451171875 57
  74.3219 1939.51708984375 42
  76.4294 2101.3369140625 46
  80.8557 2187.20068359375 48
  81.633 2235.511474609375 49
  89.0804 2327.205322265625 51
  90.977 2280.979736328125 50
  91.2077 2373.701904296875 52
  138.0033 2323.681396484375 51
  140.194 2678.381591796875 59
  159.314 2690.541259765625 59
  161.7791 2267.093017578125 50
  176.6628 2801.807861328125 62
  192.0655 13063.7431640625 293
  197.1073 6052.1162109375 135
  199.0417 4473.18212890625 99
  220.0604 12226.7841796875 274
  248.0553 44307.44921875 999
  298.2215 2672.9189453125 59
  298.9784 2713.644287109375 60
  336.865 2808.804443359375 62
  404.8512 11932.744140625 268
  427.4492 2610.791259765625 57
//