ACCESSION: MSBNK-RIKEN-PR311182
RECORD_TITLE: Indole-3-acetyl-L-glutamic 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$NAME: Indole-3-acetyl-L-glutamic acid
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₁₅H₁₆N₂O₅
CH$EXACT_MASS: 304.302
CH$SMILES: OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C15H16N2O5/c18-13(17-12(15(21)22)5-6-14(19)20)7-9-8-16-11-4-2-1-3-10(9)11/h1-4,8,12,16H,5-7H2,(H,17,18)(H,19,20)(H,21,22)
CH$LINK: INCHIKEY YRKLGWOHYXIKSF-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 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 4.12
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 305.1132

PK$SPLASH: splash10-001i-0901000000-8a08d8649a4ef5fc8b1f
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  84.04527 213.0 26
  85.04957 18.0 2
  102.04545 17.0 2
  102.05356 135.0 16
  103.0524 17.0 2
  111.55934 23.0 3
  122.99273 40.0 5
  130.01186 20.0 2
  130.02406 24.0 3
  130.035 23.0 3
  130.06429 8323.0 999
  130.24748 19.0 2
  130.37846 17.0 2
  130.71901 18.0 2
  131.05281 54.0 6
  131.06943 807.0 97
  131.44197 18.0 2
  131.79829 20.0 2
  132.062 27.0 3
  132.09445 17.0 2
  147.58931 18.0 2
  148.0461 16.0 2
  148.0605 1679.0 202
  149.05164 20.0 2
  150.06566 18.0 2
  150.18784 20.0 2
  157.04178 34.0 4
  158.0591 413.0 50
  158.07401 24.0 3
  158.0889 21.0 3
  176.06772 37.0 4
  176.07906 41.0 5
  178.94296 18.0 2
  195.08858 19.0 2
  196.07472 49.0 6
  213.1053 66.0 8
  214.0815 54.0 6
  214.09177 18.0 2
  214.10284 19.0 2
  215.0921 36.0 4
  220.54602 20.0 2
  241.09778 125.0 15
  242.10204 20.0 2
  259.10602 407.0 49
  260.10913 37.0 4
  260.11783 46.0 6
  262.11371 18.0 2
  285.08679 21.0 3
  287.09042 23.0 3
  287.10251 150.0 18
  287.11298 109.0 13
  288.10568 50.0 6
  288.11874 31.0 4
  304.74915 17.0 2
  304.97443 22.0 3
  305.11258 2474.0 297
//