MassBank Record: MSBNK-RIKEN-PR300486
ACCESSION: MSBNK-RIKEN-PR300486
RECORD_TITLE: Speciofiline; 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$NAME: Speciofiline
CH$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+/m0/s1
CH$LINK: INCHIKEY
JMIAZDVHNCCPDM-PMJXBNNDSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.094467
AC$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-0900000000-2decd4ed2c64a3e6840c
PK$NUM_PEAK: 219
PK$PEAK: m/z int. rel.int.
56.0546 5.0 5
67.04019 6.0 6
70.0693 12.0 12
77.03247 9.0 9
77.03852 7.0 7
78.03412 13.0 13
80.04947 21.0 21
81.03361 20.0 20
81.05948 10.0 10
81.06994 20.0 20
82.02867 10.0 10
82.05831 10.0 10
82.06686 27.0 27
83.01361 16.0 16
83.05006 7.0 7
90.04492 7.0 7
91.05389 17.0 17
91.05995 11.0 11
93.03738 6.0 6
94.0645 8.0 8
95.05013 12.0 12
96.07463 7.0 7
96.08018 15.0 15
103.05614 23.0 23
104.03717 5.0 5
104.04976 32.0 32
105.05396 10.0 10
105.06893 40.0 40
106.0629 6.0 6
106.0704 24.0 24
108.04685 23.0 23
108.05828 9.0 9
108.07986 43.0 43
109.02501 6.0 6
109.03329 10.0 10
109.04195 15.0 15
109.05325 30.0 30
109.08489 6.0 6
109.09132 8.0 8
110.05917 7.0 7
111.04035 13.0 13
111.04689 17.0 17
115.03398 7.0 7
115.05448 540.0 539
116.05341 100.0 100
116.06329 11.0 11
117.02883 11.0 11
117.05898 418.0 418
118.04701 10.0 10
118.06584 299.0 299
119.06799 18.0 18
119.0732 13.0 13
119.18187 5.0 5
120.04795 7.0 7
121.05172 6.0 6
122.02433 34.0 34
122.05736 7.0 7
122.09704 6.0 6
124.03963 128.0 128
125.03719 5.0 5
125.04433 7.0 7
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127.05959 14.0 14
128.04976 94.0 94
129.05392 11.0 11
129.06549 7.0 7
130.06601 445.0 445
131.06062 20.0 20
131.07159 85.0 85
132.04448 724.0 723
132.06323 8.0 8
132.08105 969.0 968
132.10301 6.0 6
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133.08374 88.0 88
133.09206 20.0 20
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137.05765 7.0 7
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141.05742 31.0 31
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142.03731 10.0 10
142.06647 1000.0 999
143.04919 5.0 5
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159.0674 84.0 84
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161.07988 128.0 128
166.05774 5.0 5
166.06551 19.0 19
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170.0555 16.0 16
170.06436 8.0 8
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171.06367 5.0 5
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172.07678 49.0 49
173.05051 7.0 7
173.06444 23.0 23
173.07886 33.0 33
173.11217 9.0 9
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180.08078 17.0 17
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183.08287 5.0 5
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184.07561 18.0 18
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186.09908 9.0 9
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188.0891 25.0 25
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195.1048 6.0 6
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199.082 28.0 28
201.10796 18.0 18
202.10078 5.0 5
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204.08397 18.0 18
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211.07997 12.0 12
211.08931 11.0 11
211.12048 8.0 8
213.09085 12.0 12
213.11067 30.0 30
215.12091 13.0 13
216.07925 7.0 7
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220.07817 5.0 5
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225.10307 8.0 8
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352.28976 5.0 5
//
