MassBank Record: MSBNK-RIKEN-PR300159
ACCESSION: MSBNK-RIKEN-PR300159
RECORD_TITLE: Hydroxygardnutine; 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$NAME: Hydroxygardnutine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C20H22N2O3
CH$EXACT_MASS: 338.407
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2C[C@@H]3[C@@H]4CO[C@H]1[C@@H]4N2C\C3=C\CO
CH$IUPAC: InChI=1S/C20H22N2O3/c1-24-11-2-3-12-15(6-11)21-18-16-7-13-10(4-5-23)8-22(16)19-14(13)9-25-20(19)17(12)18/h2-4,6,13-14,16,19-21,23H,5,7-9H2,1H3/b10-4-/t13-,14-,16-,19+,20+/m0/s1
CH$LINK: INCHIKEY
OUONWRIEOZGMSQ-NUUNSNFRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.602583
AC$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$FOCUSED_ION: PRECURSOR_M/Z 339.170319
PK$SPLASH: splash10-000i-0219000000-7e0bbe1559abd02f1926
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
103.05269 7.0 7
106.06557 29.0 29
118.06712 6.0 6
120.08157 71.0 71
121.08413 5.0 5
136.07573 48.0 48
137.08354 9.0 9
138.09065 51.0 51
138.09592 20.0 20
139.0946 6.0 6
148.07613 13.0 13
158.05995 21.0 21
158.06978 6.0 6
159.06535 6.0 6
160.0712 13.0 13
160.0789 11.0 11
166.084 9.0 9
173.08403 41.0 41
174.09299 20.0 20
186.09079 7.0 7
188.0699 10.0 10
188.10811 13.0 13
189.1111 5.0 5
198.08891 7.0 7
199.08974 6.0 6
202.08685 28.0 28
203.09032 6.0 6
210.09587 6.0 6
212.09926 8.0 8
212.10942 7.0 7
215.08798 9.0 9
224.10683 24.0 24
238.12511 6.0 6
249.09695 6.0 6
250.12062 7.0 7
250.12984 6.0 6
252.09474 8.0 8
252.10561 12.0 12
261.11572 6.0 6
262.11346 8.0 8
263.12714 5.0 5
275.12399 5.0 5
276.13538 6.0 6
277.12061 5.0 5
277.13284 17.0 17
278.13672 7.0 7
280.11597 6.0 6
293.12598 18.0 18
294.1369 23.0 23
294.14996 6.0 6
309.16003 282.0 282
310.1647 67.0 67
311.1698 6.0 6
321.15747 10.0 10
339.17136 1000.0 999
339.22446 23.0 23
//