MassBank Record: MSBNK-RIKEN-PR308283
ACCESSION: MSBNK-RIKEN-PR308283
RECORD_TITLE: Indole-3-acetyl-L-tryptophan; 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$NAME: Indole-3-acetyl-L-tryptophan
CH$COMPOUND_CLASS: N-acyl-alpha amino acids
CH$FORMULA: C21H19N3O3
CH$EXACT_MASS: 361.401
CH$SMILES: OC(CC1=CNC2=CC=CC=C12)=NC(CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C21H19N3O3/c25-20(10-14-12-23-18-8-4-2-6-16(14)18)24-19(21(26)27)9-13-11-22-17-7-3-1-5-15(13)17/h1-8,11-12,19,22-23H,9-10H2,(H,24,25)(H,26,27)
CH$LINK: INCHIKEY
FOSPCYZZRVNHJS-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.190633
AC$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$FOCUSED_ION: PRECURSOR_M/Z 360.13536504783
PK$SPLASH: splash10-0uxr-1950000000-feb2d0f319e472b1e139
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
72.00862 8.0 8
74.02328 382.0 382
84.00284 8.0 8
88.27623 7.0 7
116.04934 661.0 660
117.03989 8.0 8
117.05187 38.0 38
118.0575 17.0 17
128.04802 137.0 137
129.05829 55.0 55
130.06221 53.0 53
131.07011 10.0 10
132.08087 14.0 14
142.06636 284.0 284
143.07085 16.0 16
145.04457 7.0 7
145.07397 12.0 12
154.14793 7.0 7
156.04066 98.0 98
156.05382 13.0 13
157.04387 7.0 7
157.05229 10.0 10
158.05779 8.0 8
159.09267 385.0 385
160.07799 8.0 8
160.09454 37.0 37
160.10442 7.0 7
173.05 17.0 17
176.70418 8.0 8
185.07185 16.0 16
186.04768 7.0 7
186.06006 20.0 20
187.071 8.0 8
187.08749 8.0 8
188.05759 7.0 7
188.09175 8.0 8
195.05336 8.0 8
200.08762 9.0 9
202.99457 7.0 7
203.0818 1000.0 999
204.0858 125.0 125
213.06877 9.0 9
230.06157 8.0 8
273.14838 8.0 8
316.14066 8.0 8
//