MassBank Record: MSBNK-RIKEN-PR310556
ACCESSION: MSBNK-RIKEN-PR310556
RECORD_TITLE: Matrine; 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: Annotation level-1
CH$NAME: Matrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C15H24N2O
CH$EXACT_MASS: 248.37
CH$SMILES: O=C1CCCC2C3CCCN4CCCC(CN12)C34
CH$IUPAC: InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2
CH$LINK: INCHIKEY
ZSBXGIUJOOQZMP-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$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$FOCUSED_ION: PRECURSOR_M/Z 249.19614
PK$SPLASH: splash10-0002-0290000000-b3b51cf57a293ba39a90
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
54.98681 46.0 2
68.13869 18.0 1
79.04912 25.0 1
83.06296 23.0 1
93.07039 44.0 2
96.07872 61.0 3
98.06361 25.0 1
98.09387 22.0 1
98.102 22.0 1
99.09551 17.0 1
100.07821 18.0 1
105.06615 21.0 1
107.05534 22.0 1
107.0696 21.0 1
107.07818 19.0 1
108.07723 27.0 1
108.08384 50.0 2
109.06926 33.0 2
109.10408 22.0 1
110.08443 42.0 2
110.09228 171.0 9
110.09926 86.0 4
111.09796 20.0 1
112.05984 22.0 1
112.06664 30.0 1
112.07663 170.0 8
112.11604 20.0 1
115.10166 32.0 2
117.06257 22.0 1
117.77868 21.0 1
119.08057 19.0 1
120.07782 90.0 4
120.08937 23.0 1
121.08757 17.0 1
121.09226 38.0 2
121.10342 34.0 2
122.08586 20.0 1
122.09833 17.0 1
124.0991 18.0 1
124.77644 42.0 2
131.0844 60.0 3
133.08447 22.0 1
133.10272 26.0 1
133.11638 23.0 1
134.09375 49.0 2
134.10107 56.0 3
135.0731 51.0 3
136.09784 31.0 2
136.11378 87.0 4
138.09523 21.0 1
138.13557 35.0 2
144.89534 18.0 1
145.1033 20.0 1
145.1134 21.0 1
146.10284 24.0 1
146.53004 36.0 2
147.07549 22.0 1
147.11009 38.0 2
148.07117 48.0 2
148.08061 40.0 2
148.09993 77.0 4
148.11298 824.0 41
148.14671 17.0 1
149.07733 17.0 1
149.10097 65.0 3
149.11462 165.0 8
149.12566 55.0 3
150.01808 17.0 1
150.04831 19.0 1
150.1245 207.0 10
150.1339 143.0 7
150.9899 25.0 1
151.13438 20.0 1
152.11165 25.0 1
152.14116 71.0 4
152.15096 17.0 1
157.09512 22.0 1
161.11612 50.0 2
162.02106 33.0 2
162.07893 22.0 1
162.0889 19.0 1
162.10181 21.0 1
162.12601 69.0 3
163.1286 24.0 1
163.14021 20.0 1
164.11606 57.0 3
166.12555 23.0 1
167.11961 40.0 2
172.3658 26.0 1
174.12996 18.0 1
175.28702 17.0 1
176.09039 18.0 1
176.10103 99.0 5
176.1087 130.0 6
176.11771 46.0 2
176.14363 122.0 6
176.82571 23.0 1
176.89998 20.0 1
177.13649 23.0 1
178.11069 32.0 2
178.12595 29.0 1
178.13628 20.0 1
180.14508 29.0 1
181.47116 30.0 1
186.12056 37.0 2
188.15703 20.0 1
190.12512 149.0 7
190.85423 21.0 1
192.11963 17.0 1
192.17856 18.0 1
192.49043 25.0 1
199.95451 18.0 1
204.12599 22.0 1
204.13217 44.0 2
214.16525 27.0 1
218.15752 131.0 7
219.16661 21.0 1
220.15161 20.0 1
220.17169 26.0 1
220.20827 33.0 2
229.16803 25.0 1
230.15399 20.0 1
230.17818 57.0 3
232.17033 21.0 1
232.17957 47.0 2
232.46651 40.0 2
233.17052 24.0 1
247.15631 20.0 1
247.16853 71.0 4
247.187 297.0 15
248.10492 17.0 1
248.1554 25.0 1
248.18135 74.0 4
248.18909 40.0 2
248.65645 17.0 1
249.08597 17.0 1
249.15422 133.0 7
249.16452 54.0 3
249.19693 19981.0 999
249.22748 34.0 2
249.24078 176.0 9
//