MassBank Record: MSBNK-RIKEN-PR300017
ACCESSION: MSBNK-RIKEN-PR300017
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: splash10-00lr-0900000000-52816fe4757ee2ac8161
PK$NUM_PEAK: 177
PK$PEAK: m/z int. rel.int.
55.05202 7.0 7
55.05644 5.0 5
77.03521 21.0 21
77.04189 11.0 11
78.03246 9.0 9
78.03925 6.0 6
79.00978 6.0 6
79.05661 12.0 12
80.04939 20.0 20
80.05795 6.0 6
81.0323 6.0 6
81.06024 8.0 8
81.07027 25.0 25
82.03126 7.0 7
82.05887 8.0 8
82.06893 9.0 9
83.01015 16.0 16
83.01517 24.0 24
91.05293 20.0 20
91.058 21.0 21
92.04805 12.0 12
96.04242 6.0 6
96.04713 10.0 10
103.04961 15.0 15
103.05551 25.0 25
104.04776 39.0 39
104.05399 18.0 18
105.05146 6.0 6
105.07014 35.0 35
106.06046 12.0 12
106.0709 10.0 10
108.04399 28.0 28
108.07964 53.0 53
109.04414 11.0 11
109.05429 72.0 72
109.08704 14.0 14
111.0446 14.0 14
115.04021 16.0 16
115.0536 593.0 592
116.05077 97.0 97
116.05959 61.0 61
117.02687 7.0 7
117.05715 530.0 529
117.09944 9.0 9
118.05807 105.0 105
118.06531 215.0 215
118.07854 6.0 6
119.06612 31.0 31
120.04482 16.0 16
122.02351 83.0 83
123.02734 16.0 16
124.03884 169.0 169
124.07417 7.0 7
127.05102 7.0 7
127.05656 8.0 8
128.04939 80.0 80
129.07129 7.0 7
130.04955 15.0 15
130.06491 462.0 462
130.45418 5.0 5
130.71568 5.0 5
131.06981 93.0 93
131.32239 6.0 6
132.02139 16.0 16
132.04391 779.0 778
132.06137 13.0 13
132.08031 1000.0 999
132.09978 6.0 6
133.03247 8.0 8
133.0423 41.0 41
133.05144 62.0 62
133.06734 18.0 18
133.08304 151.0 151
134.06351 5.0 5
134.09244 5.0 5
139.03989 33.0 33
140.02336 6.0 6
140.04707 145.0 145
141.05092 14.0 14
141.06009 20.0 20
142.03394 7.0 7
142.06389 922.0 921
143.06813 63.0 63
144.03023 6.0 6
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144.06421 9.0 9
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145.02501 6.0 6
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145.07812 12.0 12
146.05351 19.0 19
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147.0585 7.0 7
151.06096 7.0 7
151.08717 8.0 8
158.04944 17.0 17
158.05943 92.0 92
159.06635 39.0 39
159.0752 28.0 28
159.08626 30.0 30
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159.09866 8.0 8
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166.0661 11.0 11
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168.06404 7.0 7
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169.05862 9.0 9
169.07872 55.0 55
170.06578 16.0 16
172.06502 7.0 7
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173.10651 28.0 28
178.08392 7.0 7
180.07457 11.0 11
180.0899 9.0 9
181.0688 6.0 6
182.06204 6.0 6
182.08015 6.0 6
183.09579 7.0 7
185.04704 5.0 5
185.05371 5.0 5
185.07443 23.0 23
185.08318 8.0 8
186.08156 14.0 14
187.05644 5.0 5
187.06671 7.0 7
187.08749 92.0 92
188.09167 25.0 25
190.06267 6.0 6
190.07494 15.0 15
192.06387 5.0 5
194.06429 6.0 6
194.09467 12.0 12
196.07263 8.0 8
197.0726 28.0 28
199.0862 13.0 13
201.08997 11.0 11
201.1048 30.0 30
202.11398 10.0 10
205.07166 8.0 8
205.08284 6.0 6
206.09828 15.0 15
207.07991 5.0 5
207.09636 6.0 6
208.08791 5.0 5
210.0802 5.0 5
210.09514 6.0 6
211.08722 12.0 12
213.09924 8.0 8
216.07381 10.0 10
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218.42554 5.0 5
219.08958 16.0 16
221.06961 5.0 5
223.08803 12.0 12
224.06081 7.0 7
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225.06058 7.0 7
234.07841 7.0 7
235.09137 13.0 13
251.07567 14.0 14
265.08859 6.0 6
265.09848 9.0 9
279.07632 10.0 10
281.09961 6.0 6
357.50186 6.0 6
//