ACCESSION: MSBNK-RIKEN-PR309002
RECORD_TITLE: Sinapoyl malate; 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-2

CH$NAME: Sinapoyl malate
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.284
CH$SMILES: O=C(OC(C(=O)O)CC(=O)O)C=CC=1C=C(OC)C(O)=C(OC)C=1
CH$IUPAC: InChI=1S/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)
CH$LINK: INCHIKEY DUDGAPSRYCQPBG-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 NEGATIVE
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 4.23
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 339.0716

PK$SPLASH: splash10-00di-0590000000-8d786aafc06294550521
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  71.01343 21.0 6
  89.03225 18.0 5
  93.03909 22.0 6
  114.99672 62.0 18
  115.00451 112.0 33
  121.02382 23.0 7
  121.03167 175.0 51
  122.02892 40.0 12
  123.04424 25.0 7
  133.01276 86.0 25
  147.04237 39.0 11
  149.02425 890.0 260
  150.02481 44.0 13
  150.03194 39.0 11
  151.04065 20.0 6
  163.04266 23.0 7
  164.04776 727.0 212
  165.04944 143.0 42
  165.0582 49.0 14
  179.06335 18.0 5
  179.07622 42.0 12
  180.0713 19.0 6
  190.06464 24.0 7
  191.04514 18.0 5
  193.01688 48.0 14
  193.0799 23.0 7
  208.03755 170.0 50
  209.03688 19.0 6
  223.06007 3420.0 999
  224.06522 524.0 153
  225.04182 20.0 6
  225.05069 20.0 6
  225.0643 82.0 24
  237.11395 22.0 6
//