MassBank Record: AC000641



 Tenuazonic acid; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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