ACCESSION: MSBNK-RIKEN-PR300709
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$SPLASH: splash10-06sl-9510000000-3485c77467d9034a23a5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0424 259.0 259
  67.05102 180.0 180
  74.02625 245.0 245
  75.02502 180.0 180
  79.05201 237.0 237
  79.05692 525.0 524
  80.05024 1000.0 999
  80.05726 194.0 194
  80.63934 194.0 194
  81.04742 187.0 187
  91.05898 331.0 331
  93.05679 144.0 144
  94.06313 388.0 388
  96.03311 158.0 158
  107.07736 144.0 144
  108.08105 993.0 992
  120.04613 201.0 201
  122.08965 230.0 230
  122.09789 353.0 353
  123.10358 137.0 137
  132.07487 273.0 273
  168.09863 345.0 345
  214.09441 410.0 410
  214.10794 374.0 374
  214.1237 151.0 151
//