ACCESSION: MSBNK-RIKEN-PR308195
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: registered in RIKEN PlaSMA

CH$NAME: Indole-3-acetyl-L-glutamic acid
CH$COMPOUND_CLASS: Glutamic acid and derivatives
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 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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 4.117116
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 303.09864514783

PK$SPLASH: splash10-0ufs-0903000000-ed89b4b5d91906c5cd47
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  102.05452 307.0 307
  116.05177 12.0 12
  128.03421 766.0 765
  128.04843 14.0 14
  129.03957 28.0 28
  130.03586 10.0 10
  146.04427 858.0 857
  147.04758 54.0 54
  148.04727 5.0 5
  156.0365 12.0 12
  156.04523 62.0 62
  157.04366 5.0 5
  157.05052 7.0 7
  165.37331 6.0 6
  174.05469 142.0 142
  175.05374 12.0 12
  182.08047 6.0 6
  231.07925 11.0 11
  241.0925 6.0 6
  242.10039 5.0 5
  247.74606 5.0 5
  259.10898 16.0 16
  259.12338 5.0 5
  285.08789 103.0 103
  286.08524 10.0 10
  287.08383 5.0 5
  287.10117 5.0 5
  303.09689 1000.0 999
//