MassBank Record: MSBNK-RIKEN-PR301134
ACCESSION: MSBNK-RIKEN-PR301134
RECORD_TITLE: Boldine; 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$NAME: Boldine
CH$COMPOUND_CLASS: Aporphines
CH$FORMULA: C19H21NO4
CH$EXACT_MASS: 327.38
CH$SMILES: COC1=C(O)C=C2C[C@@H]3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
CH$IUPAC: InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1
CH$LINK: INCHIKEY
LZJRNLRASBVRRX-ZDUSSCGKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.353133
AC$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$FOCUSED_ION: PRECURSOR_M/Z 328.1543346
PK$SPLASH: splash10-00mo-0920000000-41911dea32961f7507b4
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
115.05173 6.0 6
116.05786 5.0 5
129.06891 7.0 7
132.05241 5.0 5
139.05759 14.0 14
141.0688 50.0 50
141.07767 8.0 8
144.05357 15.0 15
151.04828 47.0 47
151.05817 68.0 68
152.0491 12.0 12
152.06168 67.0 67
152.06839 25.0 25
153.0712 72.0 72
154.07587 45.0 45
154.08429 9.0 9
155.05765 6.0 6
155.08304 57.0 57
155.09213 33.0 33
156.05536 5.0 5
156.09087 6.0 6
164.06064 13.0 13
164.06934 7.0 7
165.07114 855.0 854
166.04155 6.0 6
166.0775 288.0 288
166.09514 12.0 12
167.05199 15.0 15
167.08247 84.0 84
167.1749 5.0 5
168.04048 7.0 7
168.05899 30.0 30
168.07841 9.0 9
168.09102 8.0 8
169.05431 8.0 8
169.06819 30.0 30
171.0675 5.0 5
173.06258 14.0 14
176.0322 5.0 5
176.06349 419.0 419
176.57161 6.0 6
177.04303 13.0 13
177.0708 629.0 628
178.07318 102.0 102
178.08119 54.0 54
179.04306 7.0 7
179.05209 10.0 10
179.07193 6.0 6
179.08423 25.0 25
180.05157 7.0 7
180.06261 8.0 8
180.08286 11.0 11
181.06494 28.0 28
181.07616 10.0 10
181.10381 6.0 6
182.06303 9.0 9
182.07314 24.0 24
182.08258 14.0 14
183.07982 107.0 107
183.0903 35.0 35
184.078 8.0 8
184.08739 27.0 27
187.08044 6.0 6
189.06854 54.0 54
189.07635 14.0 14
190.06906 9.0 9
190.0822 5.0 5
190.08913 5.0 5
191.08168 27.0 27
192.04877 5.0 5
192.05672 20.0 20
193.06537 226.0 226
193.07579 41.0 41
194.03192 6.0 6
194.07239 1000.0 999
195.07031 47.0 47
195.07829 128.0 128
195.09064 36.0 36
196.04852 24.0 24
196.0833 18.0 18
196.24187 5.0 5
197.05974 15.0 15
198.08032 7.0 7
201.0527 11.0 11
202.05582 11.0 11
204.04626 8.0 8
204.05951 15.0 15
205.04652 11.0 11
205.06601 391.0 391
206.07285 110.0 110
207.04872 6.0 6
207.07555 22.0 22
207.09929 7.0 7
208.08865 9.0 9
209.09377 12.0 12
210.0596 7.0 7
210.07019 7.0 7
211.07518 212.0 212
211.08992 20.0 20
212.04271 8.0 8
212.07217 6.0 6
212.0813 24.0 24
212.09171 8.0 8
220.05261 5.0 5
220.08029 6.0 6
221.06409 81.0 81
222.0607 46.0 46
222.07065 168.0 168
222.09625 9.0 9
223.062 18.0 18
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223.10011 5.0 5
224.04903 8.0 8
224.07799 23.0 23
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233.06006 7.0 7
235.07463 7.0 7
237.08264 20.0 20
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239.07498 98.0 98
240.06882 7.0 7
240.0844 9.0 9
248.07878 7.0 7
250.05682 5.0 5
251.07353 19.0 19
254.09959 7.0 7
267.05206 9.0 9
267.0762 6.0 6
328.14905 9.0 9
328.16415 10.0 10
//