ACCESSION: MSBNK-RIKEN-PR309417
RECORD_TITLE: Benzyl alcohol + Hex-Pen; 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$NAME: Benzyl alcohol + Hex-Pen
CH$COMPOUND_CLASS: Alkyl benzyl hexosides
CH$FORMULA: C₁₈H₂₆O₁₀
CH$EXACT_MASS: 402.396
CH$SMILES: OCC3(O)(COC(OCC2OC(OCC1=CC=CC=C1)C(O)C(O)C2(O))C3(O))
CH$IUPAC: InChI=1S/C18H26O10/c19-8-18(24)9-27-17(15(18)23)26-7-11-12(20)13(21)14(22)16(28-11)25-6-10-4-2-1-3-5-10/h1-5,11-17,19-24H,6-9H2
CH$LINK: INCHIKEY NJMQSVWMCODQIP-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 3.34
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 401.1446

PK$SPLASH: splash10-0udi-3430900000-97e7551afdda67ac8476
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  71.0135 20.0 112
  83.01167 16.0 90
  89.01537 18.0 101
  89.02179 17.0 95
  125.02368 23.0 129
  131.02986 18.0 101
  161.04494 39.0 219
  178.02811 16.0 90
  234.06464 16.0 90
  251.09659 18.0 101
  269.10434 22.0 123
  270.10666 17.0 95
  401.1474 178.0 999
//