ACCESSION: MSBNK-RIKEN-PR309212
RECORD_TITLE: (Methylsulfinyl)octyl glucosinolate; 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$NAME: (Methylsulfinyl)octyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₆H₃₁NO₁₀S₃
CH$EXACT_MASS: 493.616
CH$SMILES: O=S(C)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O)
CH$IUPAC: InChI=1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)
CH$LINK: INCHIKEY GPMDJOOLATZDQL-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 3.03
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 492.1028

PK$SPLASH: splash10-0006-3010900000-8faf100c4fb476a42aa9
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  72.99127 25.0 2
  74.98929 160.0 12
  75.9947 33.0 3
  76.98792 39.0 3
  79.95751 205.0 16
  87.0111 18.0 1
  89.02179 19.0 1
  95.57395 21.0 2
  95.95197 1689.0 129
  96.95972 4216.0 322
  97.0292 38.0 3
  97.50583 19.0 1
  97.94783 177.0 14
  97.96783 30.0 2
  98.95484 130.0 10
  98.96765 20.0 2
  101.0218 44.0 3
  106.9685 19.0 1
  119.02937 23.0 2
  119.04 44.0 3
  121.01881 20.0 2
  127.91744 20.0 2
  127.92321 18.0 1
  128.92946 67.0 5
  129.02055 18.0 1
  135.60068 31.0 2
  135.96867 30.0 2
  135.97485 43.0 3
  138.96716 57.0 4
  143.66037 23.0 2
  145.04825 55.0 4
  145.054 42.0 3
  153.53447 18.0 1
  154.13222 19.0 1
  161.04169 18.0 1
  162.04849 27.0 2
  163.06958 20.0 2
  166.95937 18.0 1
  168.94698 41.0 3
  170.93898 20.0 2
  170.99789 23.0 2
  171.08447 37.0 3
  186.09825 88.0 7
  194.9884 20.0 2
  195.03105 187.0 14
  198.03352 19.0 1
  198.98662 18.0 1
  202.07217 19.0 1
  202.09036 18.0 1
  204.19078 18.0 1
  205.06995 18.0 1
  206.05083 18.0 1
  209.50305 25.0 2
  217.06381 20.0 2
  218.08881 18.0 1
  220.06267 23.0 2
  222.17732 21.0 2
  226.95348 33.0 3
  227.024 112.0 9
  227.992 22.0 2
  228.14384 24.0 2
  232.06438 20.0 2
  233.07605 58.0 4
  234.08073 1439.0 110
  234.10962 21.0 2
  235.04456 20.0 2
  235.07193 51.0 4
  235.08417 208.0 16
  236.04968 29.0 2
  236.06215 18.0 1
  236.08667 20.0 2
  238.02377 18.0 1
  241.00058 23.0 2
  241.01727 21.0 2
  245.81267 24.0 2
  250.09131 60.0 5
  250.91855 18.0 1
  252.10011 25.0 2
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  258.81125 20.0 2
  259.01175 215.0 16
  259.03235 20.0 2
  261.00256 20.0 2
  261.02133 22.0 2
  266.05655 65.0 5
  267.04758 18.0 1
  273.97852 27.0 2
  274.98758 99.0 8
  275.00687 19.0 1
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  286.44055 18.0 1
  290.98434 82.0 6
  290.996 54.0 4
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  292.11282 22.0 2
  299.03714 28.0 2
  299.05212 96.0 7
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  304.50897 20.0 2
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  316.06876 20.0 2
  376.2038 20.0 2
  376.52777 23.0 2
  401.85699 18.0 1
  428.10629 3399.0 259
  429.10797 834.0 64
  429.13513 97.0 7
  429.87885 18.0 1
  430.10461 489.0 37
  430.13367 18.0 1
  431.0914 24.0 2
  431.11053 127.0 10
  452.99527 22.0 2
  457.84491 32.0 2
  460.06799 19.0 1
  470.04636 20.0 2
  475.08688 19.0 1
  477.07925 184.0 14
  478.08722 98.0 7
  480.07797 19.0 1
  482.6217 19.0 1
  491.10211 18.0 1
  492.10324 13086.0 999
  492.15787 80.0 6
//