ACCESSION: MSBNK-AAFC-AC000838
RECORD_TITLE: Trichodermamide A; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$SPLASH: splash10-0002-1090300000-fb92df04ce793e1a29a2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  199.0436 C5H11O8+ -6.13
  225.1009 C14H13N2O1+ -5.96
  248.0554 C12H10N1O5+ 0.27
  297.1385 C18H19N1O3+ 8.59
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.1482 2200.22998046875 33
  54.6101 2102.0234375 31
  63.3054 2478.057373046875 37
  64.9035 2276.88330078125 34
  74.5482 2523.82666015625 38
  112.5793 2662.547119140625 40
  199.0448 3052.069580078125 46
  213.4881 2631.066650390625 40
  225.1022 2387.165283203125 36
  248.0553 63910.30078125 999
  297.1359 2613.658447265625 39
  315.1559 2708.01904296875 41
  404.8515 23009.43359375 359
  430.2453 2510.707275390625 38
//