ACCESSION: MSBNK-RIKEN-PR309019
RECORD_TITLE: Feruloyl quinic acid (isomer of 887, 888); 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-3

CH$NAME: Feruloyl quinic acid (isomer of 887, 888)
CH$COMPOUND_CLASS: Quinic acid and derivatives
CH$FORMULA: C₁₇H₂₀O₉
CH$EXACT_MASS: 368.338
CH$SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1(O))C=CC=2C=CC(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)
CH$LINK: INCHIKEY RAGZUCNPTLULOL-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 3.26
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 367.1034

PK$SPLASH: splash10-0006-0901000000-59092e12f5f782547bd3
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  83.04971 16.0 4
  89.02652 18.0 4
  117.03344 187.0 42
  119.0471 17.0 4
  124.57676 43.0 10
  127.03982 16.0 4
  134.03624 1410.0 314
  135.03563 114.0 25
  135.04651 79.0 18
  137.01799 16.0 4
  149.02536 20.0 4
  149.05794 169.0 38
  149.06918 16.0 4
  153.96568 16.0 4
  155.02646 25.0 6
  155.03778 33.0 7
  165.30766 21.0 5
  173.04446 174.0 39
  175.03091 17.0 4
  178.02986 16.0 4
  189.00508 36.0 8
  191.05437 182.0 41
  193.0509 4484.0 999
  194.05334 420.0 94
  195.05287 16.0 4
  195.05968 25.0 6
  222.0163 16.0 4
  243.61235 31.0 7
  367.10419 1134.0 253
//