MassBank Record: MSBNK-RIKEN-PR300200
ACCESSION: MSBNK-RIKEN-PR300200
RECORD_TITLE: Gardnutine; 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$NAME: Gardnutine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.408
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C4CO[C@H]1[C@@H]4N2C\C3=C\C
CH$IUPAC: InChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3/b10-3-/t13?,14?,16-,19+,20+/m0/s1
CH$LINK: INCHIKEY
XJTWLFBHBFSVRS-CRJBWSHOSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.419867
AC$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$FOCUSED_ION: PRECURSOR_M/Z 323.1754044
PK$SPLASH: splash10-00di-0459000000-22b8e1bb92c14edefc90
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
93.05857 7.0 7
94.05851 7.0 7
94.06474 22.0 22
120.08086 65.0 65
121.08537 16.0 16
122.09631 148.0 148
123.10001 16.0 16
134.09732 9.0 9
146.09706 6.0 6
148.07661 9.0 9
148.10963 13.0 13
150.09071 13.0 13
158.05978 46.0 46
159.06262 7.0 7
160.07648 20.0 20
173.08295 70.0 70
174.08931 32.0 32
186.09261 14.0 14
187.09766 5.0 5
188.06947 6.0 6
188.10654 18.0 18
193.09338 5.0 5
202.08653 30.0 30
203.08641 6.0 6
210.09344 13.0 13
212.09253 6.0 6
212.10516 10.0 10
223.09753 5.0 5
224.10464 27.0 27
226.12187 7.0 7
227.07912 9.0 9
234.0871 6.0 6
236.11122 6.0 6
238.12508 6.0 6
248.1037 6.0 6
249.10236 12.0 12
249.1165 5.0 5
250.11295 5.0 5
252.099 11.0 11
252.10832 8.0 8
261.1387 18.0 18
263.11954 19.0 19
264.1297 9.0 9
277.13254 19.0 19
278.13223 11.0 11
278.14822 11.0 11
279.1488 6.0 6
293.1647 265.0 265
294.16611 65.0 65
294.18057 13.0 13
295.17166 11.0 11
295.18286 8.0 8
305.16904 6.0 6
323.12204 5.0 5
323.1756 1000.0 999
323.228 31.0 31
//
system version 2.2.6-SNAPSHOT