MassBank Record: MSBNK-RIKEN-PR304221
ACCESSION: MSBNK-RIKEN-PR304221
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.191566
AC$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$FOCUSED_ION: PRECURSOR_M/Z 362.1499179
PK$SPLASH: splash10-01qi-0913000000-475229972caa4a5cc6c8
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
118.06618 16.0 16
129.05354 6.0 6
130.06461 1000.0 999
131.06758 110.0 110
132.08179 32.0 32
142.06171 9.0 9
144.07654 11.0 11
144.08313 6.0 6
146.06021 164.0 164
147.06482 9.0 9
157.0686 10.0 10
157.07794 27.0 27
158.05754 11.0 11
159.09174 121.0 121
167.06259 6.0 6
169.07524 7.0 7
170.05989 36.0 36
170.06932 14.0 14
175.08215 11.0 11
185.05336 7.0 7
185.07088 281.0 281
186.06744 17.0 17
186.07964 15.0 15
187.0687 6.0 6
188.07051 460.0 460
189.0732 72.0 72
190.07881 9.0 9
205.09743 299.0 299
206.09419 16.0 16
206.10413 29.0 29
217.10535 5.0 5
245.0918 10.0 10
257.1087 7.0 7
269.1084 7.0 7
270.10721 6.0 6
271.1217 41.0 41
272.12534 7.0 7
285.08951 8.0 8
316.14377 52.0 52
317.15347 23.0 23
344.12308 17.0 17
344.13666 83.0 83
345.13107 10.0 10
345.14761 17.0 17
362.14883 805.0 804
362.20297 6.0 6
//