MassBank Record: MSBNK-RIKEN-PR300256
ACCESSION: MSBNK-RIKEN-PR300256
RECORD_TITLE: Pteropodine; 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$NAME: Pteropodine
CH$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$LINK: INCHIKEY
JMIAZDVHNCCPDM-QLMFUGSGSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.235034
AC$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: splash10-02ai-0900000000-c48e04d9772312a91d59
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
55.05718 8.0 8
68.04918 15.0 15
77.03692 28.0 28
80.04398 7.0 7
80.04828 10.0 10
81.05877 6.0 6
81.06641 8.0 8
81.07224 6.0 6
82.06978 5.0 5
83.00941 6.0 6
83.01576 17.0 17
85.02403 6.0 6
89.03587 7.0 7
91.04485 10.0 10
91.05367 33.0 33
93.04948 5.0 5
93.05933 6.0 6
93.06544 7.0 7
94.06552 6.0 6
96.04401 6.0 6
102.04985 6.0 6
103.04394 5.0 5
103.0582 17.0 17
104.05026 39.0 39
105.06937 60.0 60
106.06395 19.0 19
107.04764 8.0 8
107.06834 7.0 7
108.03872 14.0 14
108.04867 6.0 6
108.06966 7.0 7
108.08054 117.0 117
109.04284 5.0 5
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109.05936 13.0 13
109.08218 9.0 9
110.09248 5.0 5
110.10172 6.0 6
115.05404 579.0 578
116.05064 82.0 82
116.05904 54.0 54
117.0266 8.0 8
117.05715 522.0 521
117.07075 12.0 12
118.03925 8.0 8
118.04747 8.0 8
118.06388 287.0 287
119.06632 25.0 25
119.07451 10.0 10
120.03417 5.0 5
120.07684 6.0 6
122.02374 29.0 29
122.19427 6.0 6
124.02813 9.0 9
124.04085 32.0 32
125.04057 6.0 6
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128.05249 18.0 18
128.06908 9.0 9
129.05382 5.0 5
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131.06958 78.0 78
131.07574 26.0 26
132.01591 6.0 6
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132.06107 5.0 5
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139.04005 33.0 33
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141.0464 6.0 6
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172.10304 5.0 5
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174.11111 6.0 6
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179.06615 9.0 9
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181.07733 17.0 17
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184.07645 20.0 20
184.0925 7.0 7
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185.08066 17.0 17
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186.08659 18.0 18
186.09601 7.0 7
187.08548 65.0 65
194.08026 8.0 8
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194.09837 5.0 5
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211.05981 6.0 6
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218.07967 9.0 9
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219.10269 7.0 7
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222.07771 10.0 10
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235.08054 6.0 6
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264.12994 5.0 5
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265.10483 40.0 40
265.13153 6.0 6
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266.10486 6.0 6
289.14252 5.0 5
303.10297 8.0 8
//