ACCESSION: MSBNK-AAFC-AC000641
RECORD_TITLE: Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 83.0137
MS$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$SPLASH: splash10-0fuv-6900000000-0eb2b0869ca496783628
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  83.0863 C6H11+ 9.15
  91.0551 C7H7+ 9.49
  93.0707 C7H9+ 8.72
  95.0863 C7H11+ 7.99
  96.0453 C5H6N1O1+ 9.47
  97.0292 C5H5O2+ 8.2
  97.0657 C6H9O1+ 9.29
  97.102 C7H13+ 8.32
  100.0401 C4H6N1O2+ 8.0
  107.0499 C7H7O1+ 7.04
  107.0863 C8H11+ 7.1
  109.0653 C7H9O1+ 4.6
  111.0812 C7H11O1+ 6.75
  114.0557 C5H8N1O2+ 6.56
  115.0397 C5H7O3+ 6.38
  121.0652 C8H9O1+ 3.32
  123.0324 C6H5N1O2+ 7.53
  124.04 C6H6N1O2+ 5.64
  125.0239 C6H5O3+ 4.69
  125.0603 C7H9O2+ 4.73
  125.0967 C8H13O1+ 4.78
  127.0396 C6H7O3+ 4.99
  135.0814 C9H11O1+ 7.03
  138.0918 C8H12N1O1+ 3.29
  139.0396 C7H7O3+ 4.56
  139.076 C8H11O2+ 4.6
  141.0425 C6H7N1O3+ 3.29
  142.0504 C6H8N1O3+ 3.79
  152.1073 C9H14N1O1+ 1.99
  153.0917 C9H13O2+ 4.49
  156.1025 C8H14N1O2+ 3.79
  163.0761 C10H11O2+ 4.54
  180.1029 C10H14N1O2+ 5.51
  181.0859 C10H13O3+ -0.12
  198.1127 C10H16N1O3+ 1.16
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.019 17700.921875 222
  55.0552 12594.8525390625 158
  57.0345 2926.574462890625 36
  57.0709 29087.62890625 367
  67.0188 3100.169921875 38
  67.0554 6917.828125 86
  69.0708 14697.787109375 184
  71.0138 3146.053955078125 38
  71.0865 2559.182373046875 31
  72.0454 9333.6650390625 117
  79.0551 8085.7119140625 101
  81.0709 4743.24267578125 59
  83.0137 79031.8828125 999
  83.05 3656.376953125 45
  83.0855 18909.71484375 238
  86.0611 2858.06689453125 35
  86.0973 20466.966796875 257
  91.0542 8134.0078125 101
  93.0699 13685.4140625 172
  95.0855 8989.478515625 112
  96.0444 15632.294921875 196
  97.0284 53655.79296875 677
  97.0648 13960.337890625 175
  97.1012 9669.875 121
  100.0393 31500.095703125 397
  107.0491 4677.8349609375 58
  107.0855 8348.3857421875 104
  109.0648 2588.634765625 31
  111.0804 33799.015625 426
  114.055 4305.8759765625 53
  115.039 63428.6796875 801
  121.0648 9653.8017578125 121
  123.0315 2748.222900390625 33
  124.0393 21447.341796875 270
  125.0233 57538.85546875 727
  125.0597 18349.716796875 231
  125.0961 11461.76171875 144
  127.039 4103.59033203125 50
  135.0804 14465.7646484375 182
  138.0913 11995.7509765625 150
  139.039 25220.291015625 318
  139.0754 13546.9404296875 170
  141.042 4855.1005859375 60
  142.0499 49946.03125 630
  143.0342 18691.63671875 235
  152.107 3160.196533203125 38
  153.091 24827.681640625 313
  156.1019 8098.0283203125 101
  163.0754 2715.51123046875 33
  180.1019 8364.994140625 104
  181.0859 4081.133056640625 50
  198.1125 9158.7958984375 114
//