ACCESSION: MSBNK-RIKEN-PR300664
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$SPLASH: splash10-00di-5900000000-29de98a4a1dd58a1a284
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  52.49884 7.0 7
  53.03873 12.0 12
  53.04359 12.0 12
  55.01324 5.0 5
  67.03318 7.0 7
  67.044 5.0 5
  67.05267 14.0 14
  67.05657 13.0 13
  68.04713 47.0 47
  68.05495 7.0 7
  69.03477 5.0 5
  70.06282 5.0 5
  73.89474 9.0 9
  74.01427 9.0 9
  74.02417 64.0 64
  77.03797 30.0 30
  77.71578 7.0 7
  79.05458 52.0 52
  79.17128 6.0 6
  80.05083 408.0 408
  80.17667 6.0 6
  81.02885 5.0 5
  81.05184 12.0 12
  81.05664 14.0 14
  81.06321 18.0 18
  81.0704 35.0 35
  81.07569 31.0 31
  82.0299 7.0 7
  82.06096 8.0 8
  82.06661 12.0 12
  82.07327 12.0 12
  83.07018 8.0 8
  85.02781 15.0 15
  85.06629 6.0 6
  85.07224 11.0 11
  85.30408 6.0 6
  85.35183 11.0 11
  85.75694 6.0 6
  85.77872 10.0 10
  88.03905 5.0 5
  88.04423 6.0 6
  90.99435 6.0 6
  91.05256 49.0 49
  91.05813 40.0 40
  92.04845 5.0 5
  93.06136 15.0 15
  93.06934 84.0 84
  94.02309 9.0 9
  94.03251 6.0 6
  94.04561 5.0 5
  94.0646 96.0 96
  94.06923 87.0 87
  95.07155 20.0 20
  95.0854 197.0 197
  96.04078 6.0 6
  96.0789 12.0 12
  96.0903 24.0 24
  96.4273 7.0 7
  97.05914 10.0 10
  97.06918 9.0 9
  97.09025 7.0 7
  98.06555 5.0 5
  98.09988 12.0 12
  99.08315 29.0 29
  100.09 5.0 5
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  105.0621 12.0 12
  105.07131 112.0 112
  105.21441 5.0 5
  106.07291 16.0 16
  107.07035 77.0 77
  107.07687 66.0 66
  107.08603 31.0 31
  107.49843 6.0 6
  107.86443 5.0 5
  108.04523 18.0 18
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  108.05875 6.0 6
  108.0806 248.0 248
  109.01804 6.0 6
  109.06093 67.0 67
  109.06806 43.0 43
  109.08075 21.0 21
  109.08658 60.0 60
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  110.09656 26.0 26
  111.08247 8.0 8
  111.10228 5.0 5
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  115.23168 5.0 5
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  121.07114 13.0 13
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  122.06822 9.0 9
  122.08175 14.0 14
  122.09671 1000.0 999
  122.53968 5.0 5
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  123.92361 6.0 6
  124.08252 8.0 8
  124.38763 6.0 6
  126.05686 55.0 55
  130.06335 9.0 9
  130.96643 9.0 9
  133.0676 12.0 12
  134.09508 5.0 5
  136.07619 21.0 21
  138.05856 10.0 10
  138.09387 9.0 9
  140.10266 5.0 5
  145.05508 10.0 10
  150.09268 93.0 93
  151.0827 5.0 5
  151.10031 19.0 19
  153.08215 6.0 6
  154.09135 18.0 18
  160.06776 6.0 6
  160.07637 10.0 10
  162.43626 7.0 7
  166.07944 7.0 7
  168.09613 35.0 35
  168.10335 41.0 41
  189.38731 9.0 9
  214.08969 7.0 7
  214.10533 30.0 30
  214.11812 8.0 8
//