MassBank Record: MSBNK-RIKEN-PR310540
ACCESSION: MSBNK-RIKEN-PR310540
RECORD_TITLE: Indole-3-acetyl-L-isoleucine; 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$NAME: Indole-3-acetyl-L-isoleucine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C16H20N2O3
CH$EXACT_MASS: 288.347
CH$SMILES: CCC(C)C(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O
CH$IUPAC: InChI=1S/C16H20N2O3/c1-3-10(2)15(16(20)21)18-14(19)8-11-9-17-13-7-5-4-6-12(11)13/h4-7,9-10,15,17H,3,8H2,1-2H3,(H,18,19)(H,20,21)
CH$LINK: INCHIKEY
WPTUQMUCTTVOFW-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.14
AC$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$FOCUSED_ION: PRECURSOR_M/Z 289.15467
PK$SPLASH: splash10-001r-1970000000-850d3689495b2054cb02
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
69.07008 69.0 4
70.89264 20.0 1
77.03476 17.0 1
85.92278 18.0 1
86.06059 18.0 1
86.08497 133.0 9
86.09637 3558.0 228
86.15501 19.0 1
87.09138 37.0 2
87.09711 78.0 5
87.10271 112.0 7
87.14479 18.0 1
87.716 18.0 1
88.09931 19.0 1
88.64165 17.0 1
100.39491 21.0 1
103.01212 31.0 2
103.05397 105.0 7
103.05978 28.0 2
103.46454 30.0 2
108.8308 48.0 3
111.53689 20.0 1
112.45042 17.0 1
118.06465 27.0 2
120.0435 17.0 1
122.67699 27.0 2
127.67405 17.0 1
128.04669 47.0 3
128.05249 18.0 1
129.05125 45.0 3
129.06329 18.0 1
130.01498 38.0 2
130.03578 43.0 3
130.06474 15568.0 999
130.09705 17.0 1
130.15816 18.0 1
130.58357 18.0 1
130.59694 23.0 1
130.73242 17.0 1
130.81671 17.0 1
131.01811 17.0 1
131.0575 189.0 12
131.06773 1365.0 88
132.07672 29.0 2
132.0865 39.0 3
132.10133 3447.0 221
132.72876 19.0 1
132.91043 23.0 1
133.06392 17.0 1
133.1039 113.0 7
133.10916 95.0 6
133.28694 20.0 1
133.65918 17.0 1
134.10672 17.0 1
137.92992 17.0 1
138.76456 18.0 1
141.17877 20.0 1
149.63278 20.0 1
149.95258 28.0 2
153.17654 24.0 2
157.04715 69.0 4
158.06003 33.0 2
158.06931 18.0 1
159.0647 17.0 1
162.0255 20.0 1
165.35306 24.0 2
169.07812 23.0 1
170.30692 21.0 1
171.1526 21.0 1
174.07991 40.0 3
175.07269 19.0 1
175.0907 82.0 5
175.09937 19.0 1
176.06898 36.0 2
176.07555 25.0 2
176.08656 17.0 1
177.06276 17.0 1
178.96561 17.0 1
179.32718 20.0 1
189.08839 35.0 2
214.94966 22.0 1
215.15912 18.0 1
226.12837 17.0 1
232.24341 17.0 1
238.84146 23.0 1
242.97672 17.0 1
243.07219 32.0 2
243.09184 61.0 4
243.14861 8469.0 543
243.18369 22.0 1
244.1046 27.0 2
244.15233 1486.0 95
244.27087 18.0 1
245.14645 23.0 1
245.15495 79.0 5
245.34908 17.0 1
249.1629 34.0 2
252.19785 19.0 1
252.5107 26.0 2
271.14487 917.0 59
272.13431 42.0 3
272.14929 142.0 9
273.14169 24.0 2
274.14447 30.0 2
276.52707 25.0 2
283.8598 18.0 1
288.14206 129.0 8
288.35327 20.0 1
288.91391 18.0 1
289.07727 21.0 1
289.09042 20.0 1
289.15463 6614.0 424
289.19989 70.0 4
//