MassBank Record: MSBNK-RIKEN-PR300272
ACCESSION: MSBNK-RIKEN-PR300272
RECORD_TITLE: Isorhynchophylline; 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$NAME: Isorhynchophylline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C22H28N2O4
CH$EXACT_MASS: 384.476
CH$SMILES: CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
CH$IUPAC: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22-/m0/s1
CH$LINK: INCHIKEY
DAXYUDFNWXHGBE-VKCGGMIFSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.634133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 385.2121838
PK$SPLASH: splash10-0f6x-0595000000-f771221d827383fafa73
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
70.06605 8.0 8
107.08511 6.0 6
108.08009 68.0 68
109.08425 9.0 9
110.09562 56.0 56
111.04353 27.0 27
118.06269 7.0 7
123.07967 13.0 13
124.1114 9.0 9
129.05325 6.0 6
130.06715 10.0 10
132.04584 12.0 12
132.07985 31.0 31
134.09579 5.0 5
138.05275 6.0 6
142.06427 29.0 29
144.0802 33.0 33
152.07124 7.0 7
153.0887 6.0 6
158.05974 54.0 54
158.0972 7.0 7
159.06438 9.0 9
159.08977 5.0 5
160.07494 392.0 392
161.07809 51.0 51
162.08537 12.0 12
166.08937 5.0 5
167.10524 9.0 9
170.09779 7.0 7
171.09985 13.0 13
172.07544 14.0 14
185.07404 6.0 6
186.08948 7.0 7
187.0858 184.0 184
188.08495 12.0 12
188.09544 10.0 10
194.12036 15.0 15
196.13571 5.0 5
198.09058 5.0 5
199.08997 7.0 7
201.10222 16.0 16
213.08897 5.0 5
213.10428 50.0 50
214.10582 10.0 10
215.118 44.0 44
226.14305 21.0 21
226.15103 8.0 8
239.11676 6.0 6
239.12477 6.0 6
241.13278 1000.0 999
241.17775 21.0 21
242.13704 175.0 175
243.14169 14.0 14
251.11781 13.0 13
265.10568 9.0 9
265.13354 65.0 65
266.13885 16.0 16
267.14835 242.0 242
268.15393 43.0 43
269.16479 118.0 118
270.16519 28.0 28
281.12949 8.0 8
293.15955 9.0 9
297.12744 11.0 11
303.15259 17.0 17
321.15955 118.0 118
322.16165 25.0 25
322.17694 7.0 7
335.17944 6.0 6
353.1857 501.0 500
354.18945 145.0 145
355.19019 18.0 18
385.21109 355.0 355
//