MassBank Record: MSBNK-RIKEN-PR300170
ACCESSION: MSBNK-RIKEN-PR300170
RECORD_TITLE: Gardneramine; 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$NAME: Gardneramine
CH$COMPOUND_CLASS: 3-alkylindoles
CH$FORMULA: C23H28N2O5
CH$EXACT_MASS: 412.486
CH$SMILES: COC\C=C1/CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=NC1=C5C(OC)=C(OC)C=C1OC
CH$IUPAC: InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14+,15+,18?,23?/m1/s1
CH$LINK: INCHIKEY
RIMDDIPKIZTBHU-KPDHXFAYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.822467
AC$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$FOCUSED_ION: PRECURSOR_M/Z 413.2070985
PK$SPLASH: splash10-03di-0149400000-5f97f2c81361af7c61e1
PK$NUM_PEAK: 184
PK$PEAK: m/z int. rel.int.
82.06516 7.0 7
91.05285 5.0 5
106.0646 21.0 21
107.0707 8.0 8
109.06358 6.0 6
119.07354 17.0 17
120.08086 24.0 24
132.07156 9.0 9
132.08392 24.0 24
134.09628 20.0 20
135.09808 6.0 6
138.09241 10.0 10
138.09846 12.0 12
144.08261 6.0 6
145.08627 5.0 5
146.0952 39.0 39
150.09306 6.0 6
151.1003 8.0 8
152.10451 22.0 22
158.09581 14.0 14
159.11034 6.0 6
164.10851 23.0 23
165.11314 5.0 5
166.08748 7.0 7
166.11836 8.0 8
166.12509 9.0 9
167.1329 6.0 6
178.11856 9.0 9
190.05438 6.0 6
192.06786 10.0 10
192.09961 5.0 5
192.10776 6.0 6
204.07092 6.0 6
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206.0836 18.0 18
207.04724 7.0 7
207.08769 6.0 6
213.07368 6.0 6
218.04507 22.0 22
219.07919 5.0 5
220.06033 12.0 12
220.09219 24.0 24
220.10303 24.0 24
221.06587 11.0 11
222.07732 16.0 16
228.0737 11.0 11
230.07413 7.0 7
230.09167 8.0 8
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232.0654 6.0 6
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234.07336 57.0 57
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244.05896 5.0 5
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354.14005 9.0 9
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365.15399 78.0 78
366.1575 121.0 121
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368.13699 6.0 6
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385.16818 10.0 10
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398.1459 8.0 8
398.18472 200.0 200
399.17126 11.0 11
399.19235 39.0 39
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413.15558 24.0 24
413.20755 1000.0 999
//
system version 2.2.6-SNAPSHOT