ACCESSION: MSBNK-RIKEN_NPDepo-CB000075
RECORD_TITLE: Vincristine sulfate; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from tryptophan, Secologanin typtamine alkaloids, Indole alkaloids
CH$NAME: Vincristine sulfate
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C46H58N4O14S
CH$EXACT_MASS: 923.0576
CH$SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C45CCN4CC=C[C@@](CC)(C(OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.O=S(=O)(O)O
CH$IUPAC: InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28?,37-,38?,39?,42-,43+,44?,45-,46-;/m0./s1
CH$LINK: CAS
2068-78-2
CH$LINK: CHEMSPIDER
21111883
CH$LINK: INCHIKEY
AQTQHPDCURKLKT-JTHKZTNMSA-N
CH$LINK: PUBCHEM
CID:44315841
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0005900020-70fca2457efc35e15bb8
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
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