ACCESSION: MSBNK-RIKEN-PR300704
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$SPLASH: splash10-00di-5900000000-28240296378f113ad2a1
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  53.03885 8.0 8
  55.05753 8.0 8
  67.05396 46.0 46
  67.05978 28.0 28
  68.04972 35.0 35
  68.06084 6.0 6
  69.03594 7.0 7
  70.02779 12.0 12
  71.44471 7.0 7
  74.02459 59.0 59
  77.03981 27.0 27
  78.03207 7.0 7
  78.03535 11.0 11
  79.0552 78.0 78
  80.03828 14.0 14
  80.05025 428.0 428
  80.06291 13.0 13
  81.03764 6.0 6
  81.04874 10.0 10
  81.05811 25.0 25
  81.07123 99.0 99
  81.07676 22.0 22
  82.03217 17.0 17
  83.05212 7.0 7
  84.03791 9.0 9
  84.04768 7.0 7
  84.05517 6.0 6
  85.02743 8.0 8
  85.03232 10.0 10
  85.06324 14.0 14
  88.03595 12.0 12
  91.05524 66.0 66
  92.04794 6.0 6
  92.05928 12.0 12
  93.04196 11.0 11
  93.05946 39.0 39
  93.07137 126.0 126
  94.02823 14.0 14
  94.06431 89.0 89
  94.06921 20.0 20
  95.05177 9.0 9
  95.08461 292.0 292
  96.0406 6.0 6
  96.06166 10.0 10
  96.08469 5.0 5
  96.09034 12.0 12
  97.05877 14.0 14
  97.06751 23.0 23
  99.07561 15.0 15
  99.08355 30.0 30
  100.03748 6.0 6
  100.08445 7.0 7
  105.07125 79.0 79
  106.06095 12.0 12
  106.06683 8.0 8
  106.07915 16.0 16
  107.05016 7.0 7
  107.06178 10.0 10
  107.07059 57.0 57
  107.07629 121.0 121
  107.08994 28.0 28
  108.04296 38.0 38
  108.0467 17.0 17
  108.06337 16.0 16
  108.07903 208.0 208
  108.08701 60.0 60
  108.95454 6.0 6
  109.06483 44.0 44
  109.07088 35.0 35
  109.08826 114.0 114
  110.08751 6.0 6
  110.09536 6.0 6
  110.10052 6.0 6
  111.04329 12.0 12
  111.81898 6.0 6
  112.04012 75.0 75
  115.45346 7.0 7
  117.0584 9.0 9
  119.05158 24.0 24
  120.04112 10.0 10
  120.0472 6.0 6
  120.0807 24.0 24
  120.08916 13.0 13
  121.05143 19.0 19
  121.06625 36.0 36
  121.08601 20.0 20
  122.06071 6.0 6
  122.06979 6.0 6
  122.07759 21.0 21
  122.09665 1000.0 999
  123.07969 28.0 28
  123.09818 84.0 84
  123.10702 14.0 14
  125.06071 5.0 5
  125.98529 9.0 9
  126.04828 14.0 14
  126.05808 38.0 38
  127.05988 8.0 8
  132.04375 8.0 8
  132.07533 16.0 16
  133.06468 20.0 20
  134.0719 8.0 8
  135.07294 17.0 17
  136.07671 13.0 13
  138.05923 6.0 6
  139.07664 8.0 8
  140.10703 8.0 8
  150.07809 10.0 10
  150.09068 181.0 181
  151.05028 6.0 6
  151.09602 10.0 10
  152.08331 9.0 9
  154.0831 6.0 6
  154.09761 7.0 7
  156.09984 9.0 9
  166.08588 20.0 20
  168.09076 12.0 12
  168.10472 76.0 76
  169.10809 10.0 10
  191.28204 5.0 5
  207.05145 6.0 6
//