MassBank Record: AC000639



 Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000639
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Kelman, M. J.; Renaud, J. B.; Seifert, K. A.; Mack, J.; Sivagnanam, K.; Yeung, K. K.-C.; Sumarah, M. W. Identification of Six newAlternariasulfoconjugated Metabolites by High-Resolution Neutral Loss Filtering. Rapid Communications in Mass Spectrometry 2015, 29 (19), 1805–10. DOI:10.1002/rcm.7286
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Tenuazonic acid CH$NAME: (2S)-4-acetyl-2-[(2S)-butan-2-yl]-3-hydroxy-1,2-dihydropyrrol-5-one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C10H15NO3 CH$EXACT_MASS: 197.10519 CH$SMILES: CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O CH$IUPAC: InChI=1S/C10H15NO3/c1-4-5(2)8-9(13)7(6(3)12)10(14)11-8/h5,8,13H,4H2,1-3H3,(H,11,14)/t5-,8-/m0/s1 CH$LINK: INCHIKEY CEIZFXOZIQNICU-XNCJUZBTSA-N CH$LINK: CAS 610-88-8 CH$LINK: PUBCHEM CID:54683011 CH$LINK: CHEMSPIDER 19953674 CH$LINK: KNAPSACK C00001554
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$CHROMATOGRAPHY: RETENTION_TIME 3.16 AC$CHROMATOGRAPHY: NAPS_RTI 922 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 198.1132 MS$FOCUSED_ION: PRECURSOR_M/Z 198.1119 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$SPLASH: splash10-0002-1900000000-d0c119731926de20bc9b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 97.1021 C7H13+ 9.35 107.0863 C8H11+ 7.1 111.0812 C7H11O1+ 6.75 115.0397 C5H7O3+ 6.38 121.1017 C9H13+ 4.19 125.0236 C6H5O3+ 2.29 125.0602 C7H9O2+ 3.93 125.0965 C8H13O1+ 3.18 139.0397 C7H7O3+ 5.28 139.0758 C8H11O2+ 3.16 142.0506 C6H8N1O3+ 5.2 153.0916 C9H13O2+ 3.84 180.1024 C10H14N1O2+ 2.73 181.0867 C10H13O3+ 4.3 198.1132 C10H16N1O3+ 3.68 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.071 8307.8369140625 50 69.0709 7425.23779296875 44 83.0864 22222.880859375 135 97.1012 14882.0390625 90 107.0855 9514.2509765625 57 111.0804 11304.2919921875 68 115.039 14827.5341796875 90 121.1012 9685.880859375 58 125.0233 18708.0390625 114 125.0597 20940.3046875 127 125.0961 7979.55419921875 48 139.039 19985.06640625 121 139.0754 17799.412109375 108 142.0499 24789.923828125 151 153.091 54406.734375 333 163.1485 21331.52734375 130 180.1019 16759.26953125 102 181.0859 26334.498046875 161 181.159 15280.869140625 93 198.1125 162518.890625 999 //

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