ACCESSION: MSBNK-RIKEN-PR310797
RECORD_TITLE: Pyridoxine + O-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$NAME: Pyridoxine + O-Hex
CH$COMPOUND_CLASS: Others
CH$FORMULA: C₁₄H₂₁NO₈
CH$EXACT_MASS: 331.321
CH$SMILES: OC=1C(=NC=C(C=1CO)COC2OC(CO)C(O)C(O)C2(O))C
CH$IUPAC: InChI=1S/C14H21NO8/c1-6-10(18)8(3-16)7(2-15-6)5-22-14-13(21)12(20)11(19)9(4-17)23-14/h2,9,11-14,16-21H,3-5H2,1H3
CH$LINK: INCHIKEY MDLTWTOQCHCLSZ-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 POSITIVE
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 1.7
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 332.1343

PK$SPLASH: splash10-114i-0913000000-2035a85ebb3c61e8d76e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.05827 17.0 77
  106.06384 20.0 90
  108.08305 221.0 999
  108.09073 22.0 99
  124.06884 16.0 72
  124.07738 71.0 321
  125.085 20.0 90
  128.03874 33.0 149
  134.05333 32.0 145
  134.07256 16.0 72
  135.06297 21.0 95
  136.07794 55.0 249
  152.06796 135.0 610
  152.07373 82.0 371
  153.06989 60.0 271
  153.07765 49.0 221
  170.07506 22.0 99
  170.08955 33.0 149
  204.4686 23.0 104
  216.0265 21.0 95
  218.9847 28.0 127
  296.12131 31.0 140
  314.10703 73.0 330
  314.12256 187.0 845
  315.14362 17.0 77
  317.13104 22.0 99
  332.05637 19.0 86
//