MassBank Record: MSBNK-RIKEN-PR304154
ACCESSION: MSBNK-RIKEN-PR304154
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$SMILES: OC(=O)CC[C@H](N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
CH$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)/t12-/m0/s1
CH$LINK: INCHIKEY
YRKLGWOHYXIKSF-LBPRGKRZSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.116467
AC$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$FOCUSED_ION: PRECURSOR_M/Z 305.1131981
PK$SPLASH: splash10-001i-0900000000-bacd6a3354821c38054f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
77.0385 70.0 70
78.04079 14.0 14
84.04591 14.0 14
85.03009 10.0 10
85.04987 11.0 11
103.0536 111.0 111
117.05853 10.0 10
128.04439 27.0 27
128.05173 47.0 47
129.05132 8.0 8
129.05856 5.0 5
129.33304 5.0 5
130.03809 7.0 7
130.04498 7.0 7
130.06587 1000.0 999
130.08284 7.0 7
131.06754 99.0 99
131.07851 6.0 6
141.06541 6.0 6
144.0726 5.0 5
167.07777 15.0 15
168.07867 20.0 20
//