ACCESSION: MSBNK-RIKEN-PR307313
RECORD_TITLE: Arbutin; 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$NAME: Arbutin
CH$COMPOUND_CLASS: Phenolic glycosides
CH$FORMULA: C₁₂H₁₆O₇
CH$EXACT_MASS: 272.253
CH$SMILES: OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
CH$LINK: INCHIKEY BJRNKVDFDLYUGJ-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 1.877767
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 271.08232644783

PK$SPLASH: splash10-08fr-0900000000-43cb548f9cc473fb8616
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  71.01379 39.0 39
  73.02576 37.0 37
  85.02961 27.0 27
  89.02892 39.0 39
  99.00648 31.0 31
  101.02455 209.0 209
  108.01554 132.0 132
  108.02032 307.0 307
  109.02747 422.0 422
  109.03192 160.0 160
  110.02425 37.0 37
  113.02354 129.0 129
  121.02375 30.0 30
  129.01501 28.0 28
  143.03503 30.0 30
  151.03853 210.0 210
  159.02577 98.0 98
  159.03369 33.0 33
  161.04553 1000.0 999
  162.04295 71.0 71
  163.04134 83.0 83
  193.04778 28.0 28
  271.08334 157.0 157
//