MassBank Record: MSBNK-RIKEN-PR300012
ACCESSION: MSBNK-RIKEN-PR300012
RECORD_TITLE: Isoformosanine; 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$NAME: Isoformosanine
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C21H24N2O4
CH$EXACT_MASS: 368.433
CH$SMILES: COC(=O)C1=CO[C@H](C)[C@H]2CN3CC[C@]4([C@@H]3C[C@H]12)C(O)=NC1=CC=CC=C41
CH$IUPAC: InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13+,14-,18+,21+/m1/s1
CH$LINK: INCHIKEY
JMIAZDVHNCCPDM-DQDWJNSRSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.424
AC$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$FOCUSED_ION: PRECURSOR_M/Z 369.1808837
PK$SPLASH: splash10-03di-0921000000-013a8f667dd8cc426c14
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
108.08014 15.0 15
115.05137 7.0 7
117.05672 5.0 5
118.06567 25.0 25
124.03834 98.0 98
125.04337 8.0 8
130.06575 11.0 11
132.04384 48.0 48
132.08006 118.0 118
133.08414 11.0 11
137.04749 8.0 8
138.05438 9.0 9
139.03673 14.0 14
139.04227 10.0 10
142.06462 104.0 104
143.06705 13.0 13
150.09245 11.0 11
158.05992 64.0 64
159.0665 30.0 30
160.041 6.0 6
160.07506 1000.0 999
160.11116 22.0 22
161.07803 120.0 120
162.0826 8.0 8
178.0853 112.0 112
179.08861 15.0 15
185.07153 9.0 9
187.08582 275.0 275
188.0887 30.0 30
199.08794 8.0 8
201.10094 121.0 121
202.10419 21.0 21
210.11238 26.0 26
213.09779 7.0 7
237.10283 7.0 7
241.13283 58.0 58
242.13747 9.0 9
265.09555 45.0 45
265.13693 7.0 7
266.08823 5.0 5
267.13754 7.0 7
267.14911 21.0 21
268.14847 6.0 6
279.07526 9.0 9
281.07938 14.0 14
281.09259 67.0 67
281.15994 9.0 9
282.09619 19.0 19
282.10767 6.0 6
283.10663 34.0 34
283.1192 7.0 7
284.11481 5.0 5
291.15158 6.0 6
295.09805 8.0 8
295.11356 9.0 9
297.11984 11.0 11
309.14706 8.0 8
309.16406 31.0 31
310.15924 9.0 9
337.15411 80.0 80
338.15634 18.0 18
367.16394 7.0 7
369.13171 6.0 6
369.17908 300.0 300
//