ACCESSION: MSBNK-AAFC-AC000638
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 20; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.16
AC$CHROMATOGRAPHY: NAPS_RTI 922
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 198.1134
MS$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$SPLASH: splash10-0002-1900000000-545fb0f1f1e6c1f93578
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  97.1021 C7H13+ 9.35
  114.0921 C6H12N1O1+ 6.61
  153.0912 C9H13O2+ 1.23
  181.0866 C10H13O3+ 3.74
  198.1134 C10H16N1O3+ 4.69
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  83.0865 17233.919921875 70
  97.1012 13431.2890625 54
  114.0913 8981.3759765625 36
  153.091 15556.0771484375 63
  163.1485 31988.1953125 131
  181.0859 11877.3955078125 48
  181.1591 26368.19140625 108
  198.1125 110650.28125 457
//