| ReSpect |
ACCESSION
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4-(Methylsulfinyl)butylglucosinolate; MS2; QqQ; negative; CE 20 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
| Tag | Sub Tag | Data |
|---|---|---|
| ACCESSION | PS107508 | |
| RECORD_TITLE | 4-(Methylsulfinyl)butylglucosinolate; MS2; QqQ; negative; CE 20 V | |
| DATE | 2009.2.9 | |
| AUTHORS | Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN | |
| COPYRIGHT | Copyright(C) 2008 Plant Science Center, RIKEN | |
| COMMENTS | Build 5 | |
| COMMENTS | Data acquisition and generation is financially supported in part by CREST/JST. | |
| COMMENTS | Source compound KVL/C2 BIOENGNEERING, 11-JS 12-05-02. | |
| COMMENTS | PRIMe compound in-house ID T0117 | |
| COMMENTS | This spectra was automatically generated from the raw data without manual curation of data quality. | |
| COMMENTS | The spectral data and services are available to the research and academic community only. | |
| COMMENTS | All users must cite follwing literature in publication(s). | |
| PUBLICATION | Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183 | |
| STRUCTURE_FILE_NAME | N/A | |
| CH$ NAME | 4-(Methylsulfinyl)butylglucosinolate | |
| CH$ NAME | 4MSOB | |
| CH$ NAME | glucoraphanin | |
| CH$ NAME | 4-methylsulfinylbutyl glucosinolate | |
| CH$ COMPOUND_CLASS | CLASS1 | Glucosinolate |
| CH$ COMPOUND_CLASS | CLASS2 | Aliphatic glucosinolate |
| CH$ FORMULA | C12H23NO10S3 | |
| CH$ EXACT_MASS | 437.048 | |
| CH$ LINK | CAS | 21414-41-5 |
| CH$ LINK | KEGG |
C08419
|
| CH$ LINK | PUBCHEM |
CID 9548634
|
| CH$ SMILES | CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O | |
| CH$ INCHI | InChI=1/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)/b13-8+/t7-,9-,10+,11-,12+,25u/m1/s1/f/h19H | |
| CH$ IUPAC | [[5-methylsulfinyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate | |
| AC$ INSTRUMENT | TQD, Waters | |
| AC$ INSTRUMENT_TYPE | N/A | |
| AC$ ANALYTICAL_CONDITION | MS_TYPE | Flow-injection QqQ/MS |
| AC$ ANALYTICAL_CONDITION | IONIZATION | ESI |
| AC$ ANALYTICAL_CONDITION | PRECURSOR_SELECTION | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_EQUIPMENT | Q |
| AC$ ANALYTICAL_CONDITION | FRAGMENTATION_METHOD | LOW-ENERGY CID |
| AC$ ANALYTICAL_CONDITION | COLLISION_ENERGY | 20 |
| AC$ ANALYTICAL_CONDITION | SPECTRUM_TYPE | Q |
| AC$ ANALYTICAL_CONDITION | DATAFORMAT | CENTROID |
| AC$ ANALYTICAL_CONDITION | MODE | NEGATIVE |
| MS$ FOCUSED_ION | ION_TYPE | [M-H]- |
| MS$ FOCUSED_ION | PRECURSOR_M/Z | 436.35 |
| PK$ NUM_PEAK | 4 | |
| PK$ PEAK |
m/z int. rel.int. ![[-]](/menta.cgi/static/respect/images/iconMinus.gif){kind=small} m/z
Intensity
Relative intensity
372
13565
43
435
102866
331
436
309823
999
437
16966
54
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