ACCESSION: MSBNK-RIKEN-PR300654
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$SPLASH: splash10-03di-1960000000-9c38e8109d2193c25dc0
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.02409 33.0 33
  79.05438 11.0 11
  80.04476 13.0 13
  80.05095 78.0 78
  81.05669 7.0 7
  81.07201 22.0 22
  84.04468 7.0 7
  85.06391 6.0 6
  93.07077 24.0 24
  94.06801 5.0 5
  95.08514 52.0 52
  96.0922 5.0 5
  99.08078 7.0 7
  105.07465 5.0 5
  107.08732 22.0 22
  108.04253 6.0 6
  108.08131 40.0 40
  109.06293 5.0 5
  109.07034 5.0 5
  109.08518 14.0 14
  110.09914 7.0 7
  112.03848 15.0 15
  122.09676 361.0 361
  123.0779 12.0 12
  123.09994 37.0 37
  124.11436 11.0 11
  126.05058 40.0 40
  126.05753 42.0 42
  150.09148 110.0 110
  154.08716 62.0 62
  168.07419 5.0 5
  168.10262 418.0 418
  169.10384 36.0 36
  186.11708 11.0 11
  196.09915 79.0 79
  197.09621 7.0 7
  214.06804 8.0 8
  214.10794 1000.0 999
  214.14961 22.0 22
//