ACCESSION: MSBNK-RIKEN-PR308744
RECORD_TITLE: Arctiin; 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-1

CH$NAME: Arctiin
CH$COMPOUND_CLASS: Lignols
CH$FORMULA: C₂₇H₃₄O₁₁
CH$EXACT_MASS: 534.558
CH$SMILES: COC1=CC(CC2C(CC3=CC(OC)=C(OC)C=C3)COC2=O)=CC=C1OC1OC(CO)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C27H34O11/c1-33-18-6-4-14(10-20(18)34-2)8-16-13-36-26(32)17(16)9-15-5-7-19(21(11-15)35-3)37-27-25(31)24(30)23(29)22(12-28)38-27/h4-7,10-11,16-17,22-25,27-31H,8-9,12-13H2,1-3H3
CH$LINK: INCHIKEY XOJVHLIYNSOZOO-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 5.18
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
MS$FOCUSED_ION: PRECURSOR_M/Z 579.20831

PK$SPLASH: splash10-00b9-0005090000-5dc34d3f872a3c1cfecb
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  79.03915 23.0 2
  83.01285 196.0 15
  83.12613 22.0 2
  101.01986 24.0 2
  102.49404 17.0 1
  119.0317 34.0 3
  120.04065 16.0 1
  121.02787 24.0 2
  136.0491 62.0 5
  136.058 46.0 3
  151.07466 222.0 17
  161.04085 20.0 1
  179.05112 16.0 1
  195.69101 16.0 1
  207.04645 171.0 13
  207.06146 18.0 1
  208.05096 18.0 1
  208.05888 17.0 1
  225.18599 16.0 1
  235.08174 18.0 1
  235.09787 177.0 13
  235.14537 22.0 2
  236.08846 20.0 1
  236.10118 17.0 1
  238.65762 23.0 2
  239.78236 16.0 1
  264.87415 44.0 3
  269.81302 32.0 2
  274.22675 24.0 2
  280.12665 24.0 2
  284.00381 22.0 2
  302.15222 23.0 2
  307.39462 17.0 1
  311.13608 25.0 2
  312.07172 25.0 2
  313.09497 16.0 1
  314.13657 17.0 1
  329.1792 17.0 1
  331.13412 18.0 1
  339.11176 21.0 2
  356.06 20.0 1
  356.12448 174.0 13
  356.14062 42.0 3
  357.11581 16.0 1
  358.14896 21.0 2
  364.65509 32.0 2
  365.35019 20.0 1
  366.68616 17.0 1
  371.11652 43.0 3
  371.14917 6305.0 469
  371.37238 29.0 2
  372.15466 1512.0 112
  372.18729 43.0 3
  372.83093 16.0 1
  373.15289 353.0 26
  374.15329 41.0 3
  374.16449 32.0 2
  430.25049 20.0 1
  438.54407 21.0 2
  441.57513 16.0 1
  482.80835 40.0 3
  512.62042 16.0 1
  533.20111 420.0 31
  534.19861 90.0 7
  535.20221 47.0 3
  535.57812 17.0 1
  536.20544 90.0 7
  566.37177 20.0 1
  579.1347 18.0 1
  579.20685 13431.0 999
  579.2901 31.0 2
//