ACCESSION: MSBNK-RIKEN-PR020082
RECORD_TITLE: R-2-Hydroxy-3-butenyl glucosinolate; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: R-2-Hydroxy-3-butenyl glucosinolate
CH$NAME: Progoitrin
CH$NAME: Epiporogoitrin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₉NO₁₀S₂
CH$EXACT_MASS: 389.04504
CH$SMILES: C=C[C@H](O)CC(=NOS(O)(=O)=O)S[C@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)1
CH$IUPAC: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/t5-,6+,8+,9-,10+,11-/m0/s1
CH$LINK: CAS 585-95-5
CH$LINK: CHEBI 8454
CH$LINK: KEGG C08425
CH$LINK: NIKKAJI J181.341B
CH$LINK: PUBCHEM 10620
CH$LINK: INCHIKEY MYHSVHWQEVDFQT-ILPXZUKPSA-N
CH$LINK: COMPTOX DTXSID20974057

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 500.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 120 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 150-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 2.8 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 30 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 2/98 at 8 min, 30/70 at 20 min, 100/0 at 40 min, 100/0 at 45 min, 0/100, 50 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.32 ml/min
AC$CHROMATOGRAPHY: SAMPLING_CONE 40.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3OH(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 388
MS$FOCUSED_ION: ION_TYPE [M]-
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0019100100-56da34c44c1cc7f71d1d
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  200.6471 21.28 18
  211.9806 12.11 10
  213.8050 15.05 13
  214.6359 15.30 13
  215.9443 12.25 10
  216.9388 14.47 12
  219.9029 15.39 13
  233.3751 12.97 11
  240.0001 15.95 14
  251.2567 12.34 11
  252.9685 11.81 10
  255.5020 12.47 11
  262.2743 12.85 11
  264.0171 17.01 15
  264.9899 18.15 16
  268.7955 13.30 11
  270.8758 14.47 12
  278.9113 26.18 22
  280.0639 15.05 13
  284.9343 19.37 17
  286.0019 29.16 25
  287.4162 14.06 12
  289.8603 30.37 26
  290.9219 25.28 22
  308.0352 22.06 19
  311.0953 12.87 11
  324.9557 22.97 20
  326.4671 12.87 11
  351.2566 19.13 16
  357.4693 16.94 15
  365.0930 19.70 17
  366.9124 18.08 15
  368.3407 25.99 22
  374.0278 12.18 10
  381.8929 11.81 10
  388.0475 1167 999
  389.0604 317.2 272
  390.0279 212.0 181
  391.0092 70.16 60
  391.9619 29.90 26
  392.9938 27.63 24
  401.1581 12.30 11
  403.7552 21.09 18
  419.8507 23.90 20
  430.3301 11.28 10
  441.0325 17.70 15
  449.0291 27.18 23
  458.9919 13.89 12
  460.0695 17.77 15
  468.0424 81.67 70
  469.9323 24.18 21
  473.9921 16.96 15
  482.0522 12.04 10
  486.0684 11.15 10
  494.1774 19.91 17
  497.1385 14.91 13
  500.2490 21.92 19
  511.7365 15.85 14
  522.9116 13.70 12
  529.0748 14.77 13
  529.8647 15.41 13
  547.8799 18.70 16
  582.9069 12.54 11
  587.8777 12.62 11
  590.2033 12.61 11
  613.1602 13.54 12
  657.8266 22.59 19
  666.2205 13.67 12
  695.4205 12.61 11
  731.8445 11.49 10
  736.7783 13.66 12
  777.0826 162.6 139
  778.0929 34.94 30
  779.0869 72.73 62
  794.1098 37.42 32
  799.0554 21.41 18
  811.8317 18.57 16
  813.7407 11.37 10
  823.1285 14.75 13
  832.0004 24.51 21
  834.1111 22.82 20
  843.9958 16.51 14
  873.9813 14.56 12
  879.0018 11.51 10
  883.7327 13.61 12
  909.0389 18.44 16
  934.7838 11.44 10
  938.1189 19.54 17
  970.1286 12.29 11
//