ACCESSION: MSBNK-RIKEN-PR311032
RECORD_TITLE: Hexose + C13H21O2; 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$NAME: Hexose + C13H21O2
CH$COMPOUND_CLASS: Fatty acyl hexosides
CH$FORMULA: C₁₉H₃₂O₈
CH$EXACT_MASS: 388.457
CH$SMILES: O=C2C=C(CO)C(CCC(OC1OC(CO)C(O)C(O)C1(O))C)C(C)(C)C2
CH$IUPAC: InChI=1S/C19H32O8/c1-10(26-18-17(25)16(24)15(23)14(9-21)27-18)4-5-13-11(8-20)6-12(22)7-19(13,2)3/h6,10,13-18,20-21,23-25H,4-5,7-9H2,1-3H3
CH$LINK: INCHIKEY ZZFQYZCZBBRLTI-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 3.81
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 389.215

PK$SPLASH: splash10-00ba-0940000000-e8cd386415360aec7416
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  93.07266 20.0 303
  129.09685 25.0 378
  149.09839 65.0 984
  149.10484 16.0 242
  149.13496 16.0 242
  150.13754 22.0 333
  163.15128 39.0 590
  173.13548 66.0 999
  177.09842 29.0 439
  191.13438 21.0 318
  191.14304 16.0 242
  192.14294 19.0 288
  209.14568 18.0 272
  209.15938 43.0 651
  210.16484 17.0 257
  215.12128 38.0 575
  227.16586 45.0 681
  228.16557 20.0 303
  389.1362 16.0 242
//