ACCESSION: MSBNK-RIKEN-PR309204
RECORD_TITLE: (Methylsulfinyl)butyl 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$NAME: (Methylsulfinyl)butyl glucosinolate
CH$COMPOUND_CLASS: Glucosinolates
CH$FORMULA: C₁₂H₂₃NO₁₀S₃
CH$EXACT_MASS: 437.508
CH$SMILES: O=S(C)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1(O)
CH$IUPAC: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)
CH$LINK: INCHIKEY GMMLNKINDDUDCF-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 1.74
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 436.0397

PK$SPLASH: splash10-000j-5313900000-bf824e028fb67c935370
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  51.68094 18.0 3
  56.12837 18.0 3
  74.9906 143.0 22
  74.99519 43.0 7
  75.99988 19.0 3
  79.95592 87.0 14
  85.03085 20.0 3
  85.03549 22.0 3
  95.95085 860.0 134
  96.95938 2879.0 449
  97.94296 21.0 3
  97.95398 38.0 6
  97.9594 23.0 4
  98.95238 66.0 10
  98.95845 100.0 16
  101.01855 38.0 6
  111.6759 18.0 3
  113.02194 18.0 3
  113.78236 40.0 6
  115.02494 22.0 3
  117.01738 28.0 4
  119.03989 20.0 3
  127.18919 19.0 3
  128.93459 24.0 4
  130.02466 30.0 5
  130.93515 18.0 3
  138.961 18.0 3
  138.97203 22.0 3
  145.05579 22.0 3
  146.02444 25.0 4
  160.83498 26.0 4
  163.06189 52.0 8
  168.97969 24.0 4
  175.99605 18.0 3
  177.011 46.0 7
  177.02553 22.0 3
  178.01749 1384.0 216
  179.00941 39.0 6
  179.02071 35.0 5
  180.00812 23.0 4
  180.02403 46.0 7
  193.0139 18.0 3
  194.02068 25.0 4
  194.03619 110.0 17
  195.02487 79.0 12
  195.03366 59.0 9
  195.05165 20.0 3
  204.00948 20.0 3
  209.34036 25.0 4
  211.97864 29.0 5
  219.03448 18.0 3
  219.54845 18.0 3
  225.97748 42.0 7
  227.03589 22.0 3
  230.59731 25.0 4
  231.88545 27.0 4
  237.02063 18.0 3
  239.96785 23.0 4
  242.98309 111.0 17
  243.98257 22.0 3
  258.02402 22.0 3
  258.99997 24.0 4
  259.01828 28.0 4
  259.0304 45.0 7
  260.00821 22.0 3
  260.02499 20.0 3
  272.96451 22.0 3
  274.98428 18.0 3
  274.99802 81.0 13
  275.98792 27.0 4
  275.99683 26.0 4
  276.98199 23.0 4
  277.815 29.0 5
  290.97165 19.0 3
  290.99557 23.0 4
  298.0708 20.0 3
  353.79425 18.0 3
  372.04385 1881.0 293
  373.01871 20.0 3
  373.03906 142.0 22
  373.06241 79.0 12
  374.04181 125.0 19
  374.06076 21.0 3
  375.04486 37.0 6
  376.03641 23.0 4
  379.42505 20.0 3
  391.01248 18.0 3
  396.00119 24.0 4
  401.77536 20.0 3
  421.01541 67.0 10
  421.05438 21.0 3
  423.00702 36.0 6
  423.02365 23.0 4
  425.73257 19.0 3
  435.9686 20.0 3
  436.03958 6409.0 999
  436.07761 33.0 5
//