ACCESSION: MSBNK-RIKEN-PR300684
RECORD_TITLE: Kainic acid; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Kainic acid
CH$COMPOUND_CLASS: Kainoids
CH$FORMULA: C₁₀H₁₅NO₄
CH$EXACT_MASS: 213.233
CH$SMILES: CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1
CH$LINK: INCHIKEY VLSMHEGGTFMBBZ-OOZYFLPDSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.435367
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 214.1073844

PK$SPLASH: splash10-00e9-6900000000-42c4d9d4020b27056e2f
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  54.85266 6.0 6
  55.98601 6.0 6
  56.49236 8.0 8
  66.05023 6.0 6
  66.12199 6.0 6
  67.01488 12.0 12
  67.05294 36.0 36
  67.05846 21.0 21
  67.06176 8.0 8
  68.04868 26.0 26
  69.07366 5.0 5
  73.9402 8.0 8
  74.02025 46.0 46
  74.02908 6.0 6
  74.03497 9.0 9
  77.04204 11.0 11
  79.05235 31.0 31
  79.05754 63.0 63
  80.02159 8.0 8
  80.04414 118.0 118
  80.05138 394.0 394
  80.18702 7.0 7
  80.34625 6.0 6
  80.78344 7.0 7
  80.97904 5.0 5
  81.04842 6.0 6
  81.05286 14.0 14
  81.06916 178.0 178
  81.07616 19.0 19
  82.06081 11.0 11
  82.07072 22.0 22
  82.52845 5.0 5
  83.08157 8.0 8
  84.01464 5.0 5
  84.04365 7.0 7
  85.02941 28.0 28
  88.03793 12.0 12
  88.04317 20.0 20
  91.05132 47.0 47
  91.05841 25.0 25
  91.06445 9.0 9
  93.07022 106.0 106
  94.02746 28.0 28
  94.0383 7.0 7
  94.04897 7.0 7
  94.05853 19.0 19
  94.06481 51.0 51
  94.06943 39.0 39
  94.08202 14.0 14
  95.02837 6.0 6
  95.04209 6.0 6
  95.06803 10.0 10
  95.08214 73.0 73
  95.08714 114.0 114
  96.04358 7.0 7
  96.07674 11.0 11
  97.04749 6.0 6
  97.06635 21.0 21
  98.06236 5.0 5
  98.0688 8.0 8
  99.07855 65.0 65
  99.44876 6.0 6
  103.05595 23.0 23
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  105.07419 71.0 71
  106.06165 6.0 6
  106.06844 33.0 33
  106.07823 32.0 32
  107.05093 7.0 7
  107.06304 26.0 26
  107.07407 202.0 202
  107.0864 48.0 48
  107.09619 7.0 7
  108.04122 7.0 7
  108.04938 12.0 12
  108.07957 172.0 172
  108.08517 84.0 84
  109.05978 41.0 41
  109.06995 59.0 59
  109.08106 38.0 38
  109.08787 69.0 69
  109.09591 22.0 22
  110.02298 7.0 7
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  110.09321 18.0 18
  112.04152 70.0 70
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  118.03594 9.0 9
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  119.05174 14.0 14
  119.78808 6.0 6
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  121.04546 6.0 6
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  121.07034 22.0 22
  122.09705 1000.0 999
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  123.07374 34.0 34
  123.10006 99.0 99
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  124.08778 10.0 10
  124.11713 6.0 6
  126.04684 6.0 6
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  134.06187 5.0 5
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  136.81172 6.0 6
  138.06235 7.0 7
  138.54668 7.0 7
  139.02452 9.0 9
  139.09248 10.0 10
  140.10057 9.0 9
  148.06897 8.0 8
  150.07878 25.0 25
  150.09119 43.0 43
  150.09756 25.0 25
  151.06815 6.0 6
  151.10385 10.0 10
  154.08804 7.0 7
  154.09502 6.0 6
  168.09328 38.0 38
  168.10757 93.0 93
  169.1041 8.0 8
//