ACCESSION: MSBNK-RIKEN-PR308845
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: Annotation level-1

CH$NAME: Kainic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₀H₁₅NO₄
CH$EXACT_MASS: 213.233
CH$SMILES: CC(=C)C1CNC(C1CC(O)=O)C(O)=O
CH$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)
CH$LINK: INCHIKEY VLSMHEGGTFMBBZ-UHFFFAOYSA-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 NEGATIVE
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 2.44
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 212.09283

PK$SPLASH: splash10-02t9-0940000000-d722831f6740d33a9e0e
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.02417 21.0 9
  78.03527 20.0 8
  80.0526 18.0 8
  82.0255 76.0 32
  82.02923 192.0 80
  86.02066 31.0 13
  86.02546 20.0 8
  93.03419 23.0 10
  94.02573 24.0 10
  95.03842 23.0 10
  106.06613 302.0 126
  107.04618 25.0 10
  108.04012 18.0 8
  108.07993 20.0 8
  120.08539 37.0 15
  122.10046 23.0 10
  126.01337 32.0 13
  130.06021 42.0 18
  132.08134 212.0 88
  135.0708 19.0 8
  148.07475 82.0 34
  150.05043 24.0 10
  150.088 216.0 90
  150.099 126.0 53
  150.98911 20.0 8
  151.09366 19.0 8
  167.09418 38.0 16
  168.06277 37.0 15
  168.10298 2396.0 999
  168.26984 18.0 8
  168.52045 24.0 10
  169.10582 145.0 60
  169.11552 50.0 21
  169.26645 21.0 9
  181.02504 22.0 9
  194.08113 460.0 192
  195.09277 36.0 15
  196.08389 20.0 8
  212.09315 2291.0 955
//