MassBank Record: MSBNK-RIKEN-PR304047
ACCESSION: MSBNK-RIKEN-PR304047
RECORD_TITLE: p-Coumaraldehyde; 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$NAME: p-Coumaraldehyde
CH$COMPOUND_CLASS: Cinnamaldehydes
CH$FORMULA: C9H8O2
CH$EXACT_MASS: 148.161
CH$SMILES: OC1=CC=C(\C=C\C=O)C=C1
CH$IUPAC: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H/b2-1+
CH$LINK: INCHIKEY
CJXMVKYNVIGQBS-OWOJBTEDSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.530533
AC$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$FOCUSED_ION: PRECURSOR_M/Z 149.059706
PK$SPLASH: splash10-000t-0900000000-784e82734993d5b704c5
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.01703 26.0 26
56.02423 8.0 8
56.5704 5.0 5
77.03924 37.0 37
79.05148 9.0 9
91.01456 5.0 5
91.04458 7.0 7
91.05759 6.0 6
92.98488 6.0 6
93.06928 32.0 32
103.02325 9.0 9
103.04279 15.0 15
103.05569 135.0 135
104.05185 8.0 8
104.05814 6.0 6
107.05085 26.0 26
108.05029 7.0 7
108.96249 9.0 9
109.04743 6.0 6
111.08221 6.0 6
119.04905 13.0 13
121.04705 8.0 8
121.06422 163.0 163
123.07409 6.0 6
125.63836 5.0 5
130.99869 5.0 5
131.04974 521.0 520
131.81007 5.0 5
132.05164 88.0 88
134.05089 5.0 5
147.04803 25.0 25
147.71539 5.0 5
148.16481 6.0 6
148.7868 5.0 5
149.05946 1000.0 999
149.18204 6.0 6
//
system version 2.2.8-SNAPSHOT