MassBank Record: MSBNK-RIKEN-PR310572
ACCESSION: MSBNK-RIKEN-PR310572
RECORD_TITLE: Convolvamine; 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$NAME: Convolvamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C17H23NO4
CH$EXACT_MASS: 305.374
CH$SMILES: COC1=C(OC)C=C(C=C1)C(=O)OC1CC2CCC(C1)N2C
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-5-6-13(18)10-14(9-12)22-17(19)11-4-7-15(20-2)16(8-11)21-3/h4,7-8,12-14H,5-6,9-10H2,1-3H3
CH$LINK: INCHIKEY
AEFPCFUCFQBXDQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$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$FOCUSED_ION: PRECURSOR_M/Z 306.16998
PK$SPLASH: splash10-0a4i-1309000000-c1e18f99a9969370ecfd
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
65.04013 17.0 0
65.97453 24.0 1
67.05212 17.0 0
68.04951 22.0 1
68.26402 19.0 0
70.07254 21.0 1
77.0377 180.0 4
77.72333 18.0 0
78.04349 27.0 1
79.0563 35.0 1
79.74686 18.0 0
82.06678 39.0 1
90.50641 18.0 0
91.05847 342.0 9
92.05866 21.0 1
92.71319 17.0 0
93.05044 30.0 1
93.05543 65.0 2
93.0709 3344.0 83
93.6473 19.0 0
94.04758 20.0 0
94.07078 250.0 6
94.07768 208.0 5
95.06405 33.0 1
95.07384 105.0 3
95.08595 175.0 4
95.09239 62.0 2
96.0804 181.0 5
96.09235 60.0 1
96.10014 27.0 1
108.07731 18.0 0
108.0905 26.0 1
119.23589 25.0 1
122.03397 17.0 0
122.09174 30.0 1
122.10059 51.0 1
124.07574 24.0 1
124.08813 134.0 3
124.11274 11544.0 288
124.14182 49.0 1
125.11523 921.0 23
125.13176 17.0 0
126.11423 23.0 1
126.12307 37.0 1
126.20339 18.0 0
127.21468 22.0 1
128.43376 17.0 0
129.22641 18.0 0
129.9994 17.0 0
135.04704 19.0 0
135.49678 20.0 0
137.061 79.0 2
139.0571 24.0 1
139.07643 20.0 0
151.88231 24.0 1
155.32378 20.0 0
160.06038 26.0 1
165.04012 89.0 2
165.05562 625.0 16
166.05487 84.0 2
178.01459 18.0 0
178.07152 30.0 1
181.13495 18.0 0
183.06717 17.0 0
183.67996 22.0 1
184.25127 17.0 0
191.88869 23.0 1
194.78267 20.0 0
209.03961 21.0 1
220.27974 20.0 0
222.80597 26.0 1
224.69789 20.0 0
248.38252 53.0 1
250.2059 35.0 1
255.3549 29.0 1
259.1214 31.0 1
261.47525 20.0 0
262.14755 20.0 0
264.00803 34.0 1
276.11945 20.0 0
281.67389 20.0 0
290.14062 17.0 0
290.89703 23.0 1
291.14322 30.0 1
300.45663 27.0 1
304.98172 17.0 0
305.14612 19.0 0
305.70419 21.0 1
305.77222 17.0 0
305.87592 23.0 1
306.03336 17.0 0
306.05081 24.0 1
306.07599 22.0 1
306.10342 107.0 3
306.12473 186.0 5
306.17123 40103.0 999
306.22128 1124.0 28
306.26276 17.0 0
306.27716 41.0 1
//