MassBank Record: MSBNK-RIKEN-PR304519
ACCESSION: MSBNK-RIKEN-PR304519
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$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C2CC3C4COC1C4N2CC3=CCO
CH$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
CH$LINK: INCHIKEY
OUONWRIEOZGMSQ-UHFFFAOYSA-N
AC$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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 -2.75 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$CHROMATOGRAPHY: RETENTION_TIME 3.605183
AC$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$FOCUSED_ION: PRECURSOR_M/Z 337.15576614783
PK$SPLASH: splash10-001j-0930000000-bc09fbf8242659b18588
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
128.04788 72.0 72
129.03632 94.0 94
143.04649 134.0 134
144.04604 108.0 108
145.04106 101.0 101
154.05527 76.0 76
155.05354 69.0 69
166.06706 69.0 69
168.06178 242.0 242
168.07069 264.0 264
169.04132 155.0 155
169.05005 76.0 76
169.07642 76.0 76
170.0441 65.0 65
170.06122 390.0 390
170.94083 72.0 72
171.06955 173.0 173
172.05734 76.0 76
182.04823 1000.0 999
182.06841 87.0 87
183.04216 159.0 159
183.05431 563.0 562
183.06299 119.0 119
186.04608 79.0 79
194.0591 170.0 170
195.05037 137.0 137
195.05986 79.0 79
196.05753 347.0 347
196.06924 361.0 361
197.05811 166.0 166
198.06035 227.0 227
205.07796 101.0 101
206.04752 87.0 87
210.05312 72.0 72
220.07684 79.0 79
221.05862 72.0 72
221.07419 116.0 116
222.05281 69.0 69
232.05629 76.0 76
232.07355 83.0 83
234.07292 267.0 267
235.08264 76.0 76
236.07068 97.0 97
245.06413 130.0 130
246.07457 69.0 69
248.09003 72.0 72
248.09961 112.0 112
260.09085 76.0 76
261.06372 97.0 97
261.10434 87.0 87
272.09302 76.0 76
279.11124 76.0 76
286.11331 72.0 72
291.12131 90.0 90
//