ACCESSION: MSBNK-RIKEN-PR309003
RECORD_TITLE: Sinapoylhexoside (isomer of 955); 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$NAME: Sinapoylhexoside (isomer of 955)
CH$COMPOUND_CLASS: Sinapinic acid and derivatives
CH$FORMULA: C₁₇H₂₂O₁₀
CH$EXACT_MASS: 386.353
CH$SMILES: O=C(OC1OC(CO)C(O)C(O)C1(O))C=CC=2C=C(OC)C(O)=C(OC)C=2
CH$IUPAC: InChI=1S/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3
CH$LINK: INCHIKEY XRKBRPFTFKKHEF-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 3.38
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 385.1131

PK$SPLASH: splash10-0a4i-0291000000-d8ed22bb6357855a228f
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  149.02104 25.0 35
  164.05019 46.0 65
  175.00569 33.0 47
  175.05649 23.0 33
  178.05743 21.0 30
  179.0667 22.0 31
  190.02939 144.0 204
  190.04385 17.0 24
  191.02214 27.0 38
  205.04941 706.0 999
  206.05421 52.0 74
  207.0455 21.0 30
  223.05362 91.0 129
  223.06721 50.0 71
  247.05852 97.0 137
  247.07091 24.0 34
  265.06784 18.0 25
  289.06894 28.0 40
  326.1004 16.0 23
  385.10739 41.0 58
  385.12094 73.0 103
//