ACCESSION: MSBNK-RIKEN-PR300674
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$SPLASH: splash10-03di-1960000000-76757d34a35266ff242a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  74.02437 31.0 31
  80.04931 80.0 80
  81.06233 6.0 6
  81.06943 35.0 35
  84.04552 14.0 14
  88.04061 11.0 11
  93.06382 5.0 5
  93.07455 9.0 9
  95.08686 56.0 56
  96.08141 11.0 11
  96.09011 6.0 6
  105.06862 21.0 21
  106.06313 7.0 7
  107.07143 17.0 17
  107.08441 10.0 10
  108.07812 8.0 8
  108.08541 29.0 29
  109.06374 10.0 10
  109.08934 24.0 24
  110.0949 6.0 6
  110.10249 6.0 6
  112.0388 32.0 32
  121.06337 9.0 9
  122.09644 351.0 351
  123.07433 7.0 7
  123.08421 18.0 18
  123.09492 27.0 27
  123.10113 30.0 30
  126.04938 20.0 20
  126.05753 57.0 57
  127.05873 7.0 7
  133.06839 10.0 10
  140.10484 6.0 6
  141.08676 7.0 7
  150.09129 87.0 87
  151.10457 6.0 6
  152.10481 8.0 8
  154.0856 60.0 60
  155.08745 6.0 6
  168.10155 451.0 451
  169.10466 50.0 50
  169.11804 6.0 6
  178.08641 8.0 8
  186.11311 5.0 5
  196.09669 61.0 61
  197.10135 14.0 14
  214.10754 1000.0 999
  214.15007 16.0 16
//