MassBank Record: MSBNK-RIKEN-PR302286
ACCESSION: MSBNK-RIKEN-PR302286
RECORD_TITLE: Sinapoyl aldehyde; 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$NAME: Sinapoyl aldehyde
CH$COMPOUND_CLASS: Methoxyphenols
CH$FORMULA: C11H12O4
CH$EXACT_MASS: 208.213
CH$SMILES: COC1=CC(\C=C\C=O)=CC(OC)=C1O
CH$IUPAC: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
CH$LINK: INCHIKEY
CDICDSOGTRCHMG-ONEGZZNKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.734217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 209.0808353
PK$SPLASH: splash10-0f6y-3900000000-2de63e6876e7c084555e
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
55.02199 74.0 74
67.05446 88.0 88
75.0222 101.0 101
77.03096 74.0 74
77.03622 101.0 101
77.04538 80.0 80
78.03822 88.0 88
78.04695 170.0 170
78.05123 141.0 141
81.03092 53.0 53
81.03716 53.0 53
89.03659 210.0 210
89.04217 294.0 294
90.0431 50.0 50
90.42847 48.0 48
91.03938 66.0 66
91.05579 1000.0 999
92.06649 146.0 146
93.04043 45.0 45
93.06272 66.0 66
95.04738 156.0 156
102.04527 164.0 164
103.05106 334.0 334
103.05739 401.0 401
105.03077 154.0 154
105.03973 170.0 170
106.04239 310.0 310
110.02734 66.0 66
117.03258 175.0 175
117.0414 138.0 138
118.04074 183.0 183
119.04514 305.0 305
120.01866 212.0 212
120.04568 77.0 77
120.06221 326.0 326
121.06096 178.0 178
121.07088 93.0 93
121.73521 50.0 50
122.03831 85.0 85
123.03211 66.0 66
123.04207 135.0 135
126.05144 58.0 58
126.48666 85.0 85
127.00381 50.0 50
127.03464 77.0 77
130.03757 82.0 82
130.04185 156.0 156
130.96307 72.0 72
131.04657 268.0 268
132.99942 72.0 72
133.01079 61.0 61
133.0284 188.0 188
133.03668 50.0 50
134.03261 101.0 101
135.04279 231.0 231
135.96071 64.0 64
137.02794 66.0 66
137.05371 77.0 77
137.06757 130.0 130
138.0251 53.0 53
138.03633 125.0 125
146.0365 164.0 164
147.02995 66.0 66
147.04417 626.0 625
148.05116 273.0 273
149.0569 48.0 48
149.06757 45.0 45
150.06531 56.0 56
151.02863 122.0 122
151.04042 154.0 154
152.0157 77.0 77
153.0549 103.0 103
163.03732 64.0 64
163.0791 77.0 77
163.08624 72.0 72
167.03287 53.0 53
177.04759 88.0 88
179.02885 58.0 58
179.26201 58.0 58
193.04492 149.0 149
193.05655 141.0 141
209.07498 80.0 80
//
system version 2.2.8-SNAPSHOT