ACCESSION: MSBNK-AAFC-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
//