MassBank Record: PR309341

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13:4+4O fatty acyl hexoside; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR309341
RECORD_TITLE: 13:4+4O fatty acyl hexoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$NAME: 13:4+4O fatty acyl hexoside
CH$COMPOUND_CLASS: Fatty acyl hexosides
CH$FORMULA: C19H28O10
CH$EXACT_MASS: 416.423000000000001818989403545856475830078125
CH$SMILES: COC(COC1OC(CO)C(O)C(O)C1O)\C=C\CC1=C(CC(O)=O)CCC1=O
CH$IUPAC: InChI=1S/C19H28O10/c1-27-11(3-2-4-12-10(7-15(22)23)5-6-13(12)21)9-28-19-18(26)17(25)16(24)14(8-20)29-19/h2-3,11,14,16-20,24-26H,4-9H2,1H3,(H,22,23)/b3-2+
CH$LINK: INCHIKEY HWKCWIIFDARZFZ-NSCUHMNNSA-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 3.52
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 415.1591
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-0300900000-3b8c858d8bf07a94f2b8
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  71.01331 58.0 16
  72.39046 21.0 6
  83.05339 17.0 5
  89.02313 40.0 11
  99.00546 39.0 11
  101.02183 87.0 24
  101.02812 41.0 11
  102.0264 23.0 6
  113.02399 82.0 22
  119.03532 21.0 6
  123.0451 16.0 4
  124.05148 23.0 6
  127.69415 20.0 5
  138.06612 161.0 44
  139.07452 259.0 71
  140.07523 49.0 13
  147.08604 22.0 6
  149.00807 56.0 15
  151.08409 17.0 5
  160.02249 30.0 8
  160.08989 21.0 6
  161.03979 16.0 4
  161.05032 17.0 5
  164.04324 21.0 6
  176.08208 42.0 11
  191.1055 411.0 112
  192.11264 59.0 16
  193.05115 35.0 10
  193.05791 23.0 6
  207.0918 18.0 5
  209.11214 19.0 5
  213.52826 16.0 4
  221.11066 17.0 5
  235.0992 20.0 5
  237.1104 23.0 6
  253.09166 16.0 4
  262.95212 20.0 5
  263.85843 20.0 5
  415.16003 3658.0 999
  415.19598 30.0 8
  415.21704 27.0 7
//