ACCESSION: MSBNK-RIKEN-PR307240
RECORD_TITLE: p-Hydroxybenzyl 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: registered in RIKEN PlaSMA

CH$NAME: p-Hydroxybenzyl glucosinolate
CH$COMPOUND_CLASS: Alkylglucosinolates
CH$FORMULA: C₁₄H₁₉NO₁₀S₂
CH$EXACT_MASS: 425.433
CH$SMILES: OCC1OC(SC(CC2=CC=C(O)C=C2)=NOS(O)(=O)=O)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)
CH$LINK: INCHIKEY WWBNBPSEKLOHJU-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 2.003917
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 424.03776174783

PK$SPLASH: splash10-00dj-8210900000-fff81352e4410bf6bf94
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  59.01528 6.0 6
  74.98864 44.0 44
  79.95634 24.0 24
  82.95596 8.0 8
  85.03191 12.0 12
  95.951 221.0 221
  96.95897 606.0 605
  97.02699 15.0 15
  98.94781 8.0 8
  98.95618 28.0 28
  98.96426 30.0 30
  101.01427 6.0 6
  101.02456 17.0 17
  112.92934 6.0 6
  113.02312 7.0 7
  120.1273 8.0 8
  121.02871 8.0 8
  121.95577 29.0 29
  128.06764 7.0 7
  128.92912 9.0 9
  131.0368 6.0 6
  138.97704 5.0 5
  143.03859 7.0 7
  145.05258 18.0 18
  148.03967 13.0 13
  149.0051 27.0 27
  177.02393 5.0 5
  182.03036 57.0 57
  183.03633 10.0 10
  195.0331 42.0 42
  196.04129 6.0 6
  197.02492 5.0 5
  199.81786 6.0 6
  199.98669 5.0 5
  200.98363 7.0 7
  211.46028 5.0 5
  227.02206 18.0 18
  228.00067 7.0 7
  230.93596 6.0 6
  230.97141 6.0 6
  230.98691 24.0 24
  240.99583 5.0 5
  241.00616 5.0 5
  246.01003 5.0 5
  259.00851 43.0 43
  259.02393 14.0 14
  274.98639 16.0 16
  277.99222 6.0 6
  346.07736 6.0 6
  366.7399 6.0 6
  369.26718 9.0 9
  424.0368 1000.0 999
  424.08539 10.0 10
//