MassBank Record: MSBNK-RIKEN-PR301618
ACCESSION: MSBNK-RIKEN-PR301618
RECORD_TITLE: Piperlongumine; 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$NAME: Piperlongumine
CH$COMPOUND_CLASS: Cinnamic acids and derivatives
CH$FORMULA: C17H19NO5
CH$EXACT_MASS: 317.341
CH$SMILES: COC1=CC(\C=C\C(=O)N2CCC=CC2=O)=CC(OC)=C1OC
CH$IUPAC: InChI=1S/C17H19NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h4,6-8,10-11H,5,9H2,1-3H3/b8-7+
CH$LINK: INCHIKEY
VABYUUZNAVQNPG-BQYQJAHWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.826983
AC$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$FOCUSED_ION: PRECURSOR_M/Z 318.1335992
PK$SPLASH: splash10-0f72-1900000000-875e20161dc8d0c5440e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
65.04442 150.0 150
75.0256 162.0 162
77.03638 79.0 79
78.04572 237.0 237
79.05376 79.0 79
90.0433 111.0 111
91.05538 198.0 198
92.03079 83.0 83
92.05902 269.0 269
102.0444 727.0 726
102.05124 265.0 265
103.04828 91.0 91
103.05453 352.0 352
105.03609 162.0 162
105.07045 206.0 206
107.04546 150.0 150
115.04948 95.0 95
116.05493 134.0 134
118.04057 186.0 186
119.04279 103.0 103
119.05276 431.0 431
119.62757 87.0 87
120.02141 478.0 478
120.05621 99.0 99
129.03838 79.0 79
130.04355 99.0 99
131.03488 71.0 71
131.04768 166.0 166
132.01372 190.0 190
132.02196 324.0 324
132.04184 154.0 154
132.05597 87.0 87
133.02687 261.0 261
133.0361 119.0 119
133.05725 206.0 206
134.03925 186.0 186
135.0455 1000.0 999
137.04976 67.0 67
138.17322 83.0 83
145.02827 150.0 150
146.04172 79.0 79
147.02936 221.0 221
147.04033 617.0 616
147.04718 241.0 241
148.01668 87.0 87
148.05013 352.0 352
149.06018 482.0 482
150.06764 79.0 79
150.07518 75.0 75
151.01662 91.0 91
157.03304 71.0 71
159.04384 91.0 91
161.01978 83.0 83
161.02861 103.0 103
161.06062 281.0 281
161.06725 83.0 83
162.03203 79.0 79
162.0618 79.0 79
162.07106 316.0 316
163.02997 111.0 111
163.04143 660.0 659
163.08554 83.0 83
164.03214 91.0 91
176.00276 107.0 107
178.06581 134.0 134
179.0668 99.0 99
187.0575 99.0 99
191.03139 95.0 95
230.08315 71.0 71
//