MassBank Record: MSBNK-RIKEN-PR304543
ACCESSION: MSBNK-RIKEN-PR304543
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: splash10-001i-0940000000-02c96145ce278913f86b
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
105.02459 52.0 52
129.03296 54.0 54
131.03291 70.0 70
140.04469 46.0 46
142.07056 93.0 93
143.05693 103.0 103
144.05186 183.0 183
152.13443 67.0 67
154.05276 64.0 64
155.05638 139.0 139
156.04544 82.0 82
158.05978 88.0 88
167.06116 54.0 54
168.03989 70.0 70
168.05286 67.0 67
168.06662 271.0 271
169.04361 165.0 165
169.05414 111.0 111
170.06088 742.0 741
171.06258 106.0 106
178.07019 93.0 93
181.04329 70.0 70
181.06816 119.0 119
182.0491 1000.0 999
183.05222 340.0 340
183.06258 188.0 188
194.06572 131.0 131
194.08487 72.0 72
195.05368 235.0 235
196.06152 536.0 535
196.07443 80.0 80
197.04625 62.0 62
197.07346 57.0 57
198.0535 139.0 139
199.05115 52.0 52
206.06461 54.0 54
208.0587 119.0 119
209.06812 77.0 77
209.07793 77.0 77
219.05986 77.0 77
219.09705 46.0 46
220.07065 98.0 98
221.08952 57.0 57
232.04947 52.0 52
232.06516 85.0 85
233.06322 49.0 49
233.07132 147.0 147
234.07452 265.0 265
235.08275 255.0 255
246.08424 106.0 106
246.09442 52.0 52
247.08508 52.0 52
248.08717 70.0 70
249.06378 64.0 64
249.09671 116.0 116
257.07748 72.0 72
259.09323 113.0 113
262.0838 75.0 75
262.09784 57.0 57
264.10754 111.0 111
273.08017 59.0 59
275.07483 57.0 57
276.08102 54.0 54
277.11801 64.0 64
291.04312 72.0 72
293.12817 46.0 46
//