ACCESSION: MSBNK-RIKEN-PR309420
RECORD_TITLE: Benzyl alcohol + Hex-Hex; 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$NAME: Benzyl alcohol + Hex-Hex
CH$COMPOUND_CLASS: Alkyl benzyl hexosides
CH$FORMULA: C₁₉H₂₈O₁₁
CH$EXACT_MASS: 432.422
CH$SMILES: OCC3OC(OCC1=CC=CC=C1)C(OC2OC(CO)C(O)C(O)C2(O))C(O)C3(O)
CH$IUPAC: InChI=1S/C19H28O11/c20-6-10-12(22)14(24)16(26)18(28-10)30-17-15(25)13(23)11(7-21)29-19(17)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2
CH$LINK: INCHIKEY WKXRKKUZTXIFJY-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 3.08
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 431.1551

PK$SPLASH: splash10-001i-2831900000-cd849886c84f25c1a543
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  71.01456 40.0 118
  73.02631 16.0 47
  83.01384 18.0 53
  99.00558 21.0 62
  101.02173 116.0 341
  119.03941 26.0 76
  149.03911 16.0 47
  159.04456 16.0 47
  161.04353 151.0 444
  161.05322 32.0 94
  177.50075 21.0 62
  179.05348 16.0 47
  233.06847 17.0 50
  245.06567 18.0 53
  255.98082 16.0 47
  269.09726 35.0 103
  269.11102 65.0 191
  316.00449 37.0 109
  323.11636 18.0 53
  431.13239 39.0 115
  431.15332 340.0 999
  431.25992 19.0 56
//