ACCESSION: MSBNK-AAFC-AC000840
RECORD_TITLE: Trichodermamide A; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 192.0657
MS$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$SPLASH: splash10-0007-3791000000-396f1f764a12bc88e83a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  123.0436 C7H7O2+ -3.71
  192.0657 C10H10N1O3+ 0.97
  197.0263 C15H3N1+ 1.51
  220.0594 C11H10N1O4+ -4.65
  221.0689 C11H11N1O4+ 2.94
  248.056 C12H10N1O5+ 2.68
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0643 1985.4918212890625 63
  55.6059 2069.737060546875 66
  60.3487 2578.40625 82
  74.1444 2484.5244140625 79
  84.9332 2365.917724609375 75
  89.2759 2326.4052734375 74
  90.9772 3260.41357421875 104
  108.9655 2372.055908203125 75
  123.0441 2578.113525390625 82
  192.0655 30881.9375 999
  192.6563 2400.006103515625 76
  197.026 3056.26171875 97
  205.8594 2477.931884765625 79
  215.5605 2526.090087890625 80
  220.0604 11448.58203125 369
  221.0683 3063.6865234375 98
  248.0553 23608.830078125 763
  256.4719 2720.884033203125 87
  259.6852 2641.507568359375 84
  354.8736 5504.27197265625 177
  376.8541 5138.74072265625 165
  407.4857 3017.423583984375 96
//