MassBank Record: MSBNK-RIKEN-PR310543
ACCESSION: MSBNK-RIKEN-PR310543
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: Annotation level-1
CH$NAME: Indole-3-acetyl-L-tryptophan
CH$COMPOUND_CLASS: 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$CHROMATOGRAPHY: RETENTION_TIME 6.19
AC$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$FOCUSED_ION: PRECURSOR_M/Z 362.14992
PK$SPLASH: splash10-01qi-0913000000-ca366a67318ba2ee23f1
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
74.00626 21.0 3
102.10327 20.0 2
103.05561 41.0 5
106.05183 22.0 3
106.06868 22.0 3
108.19936 17.0 2
115.05132 29.0 4
117.06992 25.0 3
117.07568 21.0 3
118.04021 21.0 3
118.04977 17.0 2
118.06464 293.0 36
127.07899 25.0 3
130.02684 21.0 3
130.03751 54.0 7
130.05016 17.0 2
130.06438 8079.0 999
130.08778 20.0 2
131.06029 120.0 15
131.06891 782.0 97
132.06471 21.0 3
132.07895 369.0 46
133.01714 18.0 2
133.07739 28.0 3
133.08292 20.0 2
134.26578 20.0 2
137.78082 26.0 3
140.15646 18.0 2
142.05785 17.0 2
142.06819 18.0 2
143.06598 25.0 3
144.04205 37.0 5
144.07689 172.0 21
144.44572 17.0 2
145.07109 20.0 2
145.08018 33.0 4
146.06023 1329.0 164
147.05956 20.0 2
148.06073 29.0 4
149.96216 23.0 3
157.07526 371.0 46
158.0583 251.0 31
158.07964 18.0 2
158.74225 17.0 2
159.06027 21.0 3
159.07253 24.0 3
159.09105 916.0 113
160.06602 25.0 3
160.07808 22.0 3
160.09099 104.0 13
161.09383 18.0 2
167.06601 18.0 2
167.56274 20.0 2
169.07533 18.0 2
170.06267 418.0 52
171.08293 17.0 2
171.0986 38.0 5
172.07558 18.0 2
173.06673 17.0 2
175.08618 41.0 5
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181.07368 40.0 5
181.28163 21.0 3
185.05075 50.0 6
185.07059 2221.0 275
185.2366 23.0 3
186.05893 42.0 5
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187.0894 250.0 31
188.03488 40.0 5
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188.07018 3976.0 492
188.21664 21.0 3
188.79056 17.0 2
189.06036 27.0 3
189.07225 371.0 46
189.08102 145.0 18
190.07341 36.0 4
190.08139 44.0 5
191.07433 30.0 4
191.95412 20.0 2
192.07001 32.0 4
197.72121 25.0 3
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201.17557 17.0 2
205.0419 18.0 2
205.05862 28.0 3
205.09705 2423.0 300
206.09477 142.0 18
206.10185 308.0 38
207.09796 44.0 5
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214.27484 22.0 3
215.08128 38.0 5
215.09009 21.0 3
216.07851 20.0 2
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226.41127 19.0 2
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242.34538 17.0 2
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245.09535 64.0 8
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256.09937 59.0 7
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268.07077 51.0 6
269.10651 20.0 2
271.09021 18.0 2
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271.12106 150.0 19
271.1312 154.0 19
272.12006 104.0 13
273.1087 18.0 2
273.13004 20.0 2
277.27875 43.0 5
282.11725 22.0 3
286.09073 20.0 2
289.12943 52.0 6
297.9184 23.0 3
298.12442 37.0 5
299.11871 18.0 2
299.13599 27.0 3
300.10629 24.0 3
300.14053 27.0 3
301.1279 17.0 2
316.11893 43.0 5
316.14368 482.0 60
316.16 109.0 13
317.12488 18.0 2
317.13257 41.0 5
317.14841 53.0 7
317.16135 54.0 7
318.11667 18.0 2
318.14413 23.0 3
319.16223 20.0 2
326.12381 19.0 2
330.0303 17.0 2
334.06302 20.0 2
334.15356 18.0 2
344.14072 865.0 107
344.19797 17.0 2
345.1239 85.0 11
345.14618 189.0 23
345.29764 36.0 4
346.133 17.0 2
349.0939 20.0 2
360.14066 19.0 2
361.13379 38.0 5
361.72958 18.0 2
362.10446 17.0 2
362.15039 5693.0 704
//