MassBank Record: MSBNK-RIKEN-PR300051
ACCESSION: MSBNK-RIKEN-PR300051
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-0922000000-2134679a64027e287612
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
108.08199 16.0 16
109.05724 6.0 6
115.05149 7.0 7
118.06591 21.0 21
124.03976 95.0 95
125.04423 7.0 7
130.06348 9.0 9
132.04417 47.0 47
132.08145 111.0 111
133.08516 12.0 12
138.05312 7.0 7
139.03941 27.0 27
142.06479 101.0 101
143.06824 11.0 11
150.09015 19.0 19
158.06018 78.0 78
159.06636 35.0 35
160.0757 1000.0 999
160.11183 26.0 26
161.07959 111.0 111
162.08224 8.0 8
173.07193 6.0 6
178.08731 127.0 127
179.0928 16.0 16
185.07381 13.0 13
187.08701 271.0 271
188.08824 33.0 33
201.10257 131.0 131
202.10371 16.0 16
202.11322 9.0 9
210.11458 29.0 29
213.10205 13.0 13
237.10384 5.0 5
241.13268 57.0 57
242.13783 6.0 6
265.09756 31.0 31
265.11459 7.0 7
267.15112 33.0 33
279.08282 8.0 8
281.09189 76.0 76
281.16742 8.0 8
282.0986 24.0 24
283.1088 43.0 43
284.11328 5.0 5
291.14847 7.0 7
295.10681 18.0 18
297.12524 13.0 13
309.16016 56.0 56
310.16705 13.0 13
337.15491 87.0 87
338.15939 19.0 19
367.1619 7.0 7
369.13898 7.0 7
369.18246 322.0 322
//