MassBank Record: MSBNK-RIKEN-PR308849
ACCESSION: MSBNK-RIKEN-PR308849
RECORD_TITLE: Indole-3-acetyl-L-phenylalanine; 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$NAME: Indole-3-acetyl-L-phenylalanine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C19H18N2O3
CH$EXACT_MASS: 322.364
CH$SMILES: OC(CC1=CNC2=CC=CC=C12)=NC(CC1=CC=CC=C1)C(O)=O
CH$IUPAC: InChI=1S/C19H18N2O3/c22-18(11-14-12-20-16-9-5-4-8-15(14)16)21-17(19(23)24)10-13-6-2-1-3-7-13/h1-9,12,17,20H,10-11H2,(H,21,22)(H,23,24)
CH$LINK: INCHIKEY
BUGQHORRADGONS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.35
AC$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$FOCUSED_ION: PRECURSOR_M/Z 321.12447
PK$SPLASH: splash10-03di-0902000000-2d4e944f01d08a177bc8
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
72.0078 38.0 4
91.05378 37.0 3
96.92792 18.0 2
103.05319 538.0 50
104.05463 43.0 4
109.99914 27.0 2
121.00628 24.0 2
128.0461 44.0 4
130.0681 26.0 2
147.04411 2378.0 220
148.05128 257.0 24
156.04625 119.0 11
158.06178 22.0 2
158.57936 19.0 2
164.07019 10800.0 999
164.10063 26.0 2
165.0739 1025.0 95
166.06763 56.0 5
166.07674 89.0 8
173.05603 18.0 2
173.06766 85.0 8
173.07527 56.0 5
174.0665 26.0 2
174.07944 36.0 3
186.05919 23.0 2
210.49214 30.0 3
231.91064 18.0 2
232.1097 20.0 2
246.5789 19.0 2
277.13611 45.0 4
321.12299 5061.0 468
//