ACCESSION: MSBNK-AAFC-AC000640
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 40; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.16
AC$CHROMATOGRAPHY: NAPS_RTI 922
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 153.0915
MS$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$SPLASH: splash10-0fwj-2900000000-33fd0b18fb10ec43a565
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0707 C7H9+ 8.72
  95.086 C7H11+ 4.84
  97.0293 C5H5O2+ 9.23
  97.0657 C6H9O1+ 9.29
  97.1021 C7H13+ 9.35
  100.04 C4H6N1O2+ 7.0
  107.0861 C8H11+ 5.23
  109.102 C8H13+ 7.41
  111.081 C7H11O1+ 4.95
  113.0242 C5H5O3+ 7.84
  115.0396 C5H7O3+ 5.51
  121.0653 C8H9O1+ 4.15
  121.1017 C9H13+ 4.19
  124.04 C6H6N1O2+ 5.64
  125.024 C6H5O3+ 5.49
  125.0604 C7H9O2+ 5.53
  125.0972 C8H13O1+ 8.78
  127.0397 C6H7O3+ 5.78
  128.1074 C7H14N1O1+ 3.14
  135.0813 C9H11O1+ 6.29
  138.0919 C8H12N1O1+ 4.01
  139.0396 C7H7O3+ 4.56
  139.0758 C8H11O2+ 3.16
  142.0505 C6H8N1O3+ 4.49
  152.1074 C9H14N1O1+ 2.64
  153.0915 C9H13O2+ 3.19
  156.1022 C8H14N1O2+ 1.87
  163.0762 C10H11O2+ 5.15
  171.1016 C9H15O3+ 0.15
  180.1026 C10H14N1O2+ 3.84
  181.0863 C10H13O3+ 2.09
  198.1134 C10H16N1O3+ 4.69
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  55.0188 3087.97265625 36
  55.0554 8269.8828125 100
  57.0709 16153.2705078125 196
  69.0708 12659.6083984375 153
  71.0866 3750.882568359375 44
  81.0708 9099.751953125 110
  83.0138 23763.81640625 289
  83.0865 31900.8359375 388
  86.0974 10265.615234375 124
  93.0699 11139.84375 135
  95.0855 7536.40380859375 91
  96.0454 2912.0302734375 34
  97.0284 23046.30078125 280
  97.0648 12832.3408203125 155
  97.1012 17207.52734375 209
  100.0393 20489.32421875 249
  107.0855 13688.072265625 166
  109.1012 2998.861328125 35
  111.0804 20089.58203125 244
  113.0233 3673.39013671875 43
  115.039 59917.796875 731
  121.0648 2833.52685546875 33
  121.1012 7822.22802734375 94
  124.0393 12485.4560546875 151
  125.0233 60918.35546875 743
  125.0597 35067.61328125 427
  125.0961 15214.3408203125 184
  127.039 4413.97705078125 52
  128.107 3284.800537109375 39
  135.0804 14424.5400390625 175
  138.0913 11723.6552734375 142
  139.039 44183.421875 539
  139.0754 27908.501953125 340
  142.0499 46274.11328125 564
  143.0343 12473.3837890625 151
  152.107 3104.0322265625 36
  153.091 81811.2421875 999
  156.1019 8780.935546875 106
  163.0754 3492.440185546875 41
  163.1487 6826.15380859375 82
  171.1016 6584.9375 79
  180.1019 26151.8984375 318
  180.1745 3359.4853515625 40
  181.0859 25116.091796875 306
  181.1594 4562.46044921875 54
  198.1125 80605.2890625 984
//