MassBank Record: MSBNK-RIKEN-PR301553
ACCESSION: MSBNK-RIKEN-PR301553
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: registered in RIKEN PlaSMA
CH$NAME: Convolvamine
CH$COMPOUND_CLASS: P-methoxybenzoic acids and derivatives
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$CHROMATOGRAPHY: RETENTION_TIME 3.947533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 306.1699847
PK$SPLASH: splash10-0006-9200000000-002eaa01f5046c151beb
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
55.54482 11.0 11
62.44426 13.0 13
65.01017 8.0 8
65.03213 8.0 8
65.03777 18.0 18
67.05257 137.0 137
67.05643 183.0 183
68.0441 8.0 8
68.053 42.0 42
69.0357 23.0 23
70.06545 44.0 44
70.06932 15.0 15
76.99293 17.0 17
77.02522 9.0 9
77.03995 662.0 661
78.04095 20.0 20
78.04713 28.0 28
78.05116 13.0 13
79.03825 11.0 11
79.05186 76.0 76
79.05622 31.0 31
79.08282 9.0 9
80.05214 9.0 9
80.53845 8.0 8
81.03902 10.0 10
81.06209 11.0 11
81.07118 39.0 39
82.06142 27.0 27
82.06947 27.0 27
83.07595 13.0 13
90.74853 11.0 11
91.03651 8.0 8
91.05487 802.0 801
91.66436 8.0 8
91.71724 8.0 8
92.02775 20.0 20
92.05656 87.0 87
92.76266 8.0 8
93.07108 1000.0 999
93.09394 8.0 8
94.03287 21.0 21
94.04097 10.0 10
94.04802 8.0 8
94.06405 50.0 50
94.07294 127.0 127
94.39478 9.0 9
95.045 8.0 8
95.04828 18.0 18
95.07301 84.0 84
95.08234 62.0 62
95.08891 69.0 69
96.07955 59.0 59
96.09062 8.0 8
97.08863 10.0 10
98.09115 12.0 12
105.03606 8.0 8
107.01006 10.0 10
107.03928 8.0 8
108.05594 9.0 9
108.07834 19.0 19
108.90414 8.0 8
109.06622 37.0 37
109.07908 9.0 9
109.08984 66.0 66
121.02498 11.0 11
121.03072 34.0 34
121.08183 8.0 8
122.03278 78.0 78
122.09951 10.0 10
124.08456 10.0 10
124.1124 473.0 473
124.48411 8.0 8
125.11361 33.0 33
125.12141 41.0 41
136.05417 11.0 11
137.06128 83.0 83
138.0652 11.0 11
149.0249 11.0 11
165.04816 27.0 27
165.05664 187.0 187
166.05696 18.0 18
167.02592 11.0 11
//