ACCESSION: MSBNK-Fiocruz-FIO00538
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CB246_Paclitaxel_pos_40eV_CB000085.txt

CH$NAME: Paclitaxel
CH$COMPOUND_CLASS: Natural Product; Terpenoid
CH$FORMULA: C₄₇H₅₁NO₁₄
CH$EXACT_MASS: 853.33096
CH$SMILES: C(O7)[C@]([C@@H]57)(C([C@@H]4OC(c(c6)cccc6)=O)[C@]([C@H](C5)O)(C)C(=O)[C@@H](C(C(C)(C)3)=C(C)[C@H](C[C@](O)34)OC([C@H](O)[C@@H](NC(=O)c(c2)cccc2)c(c1)cccc1)=O)OC(C)=O)OC(C)=O
CH$IUPAC: InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
CH$LINK: CAS 33069-62-4
CH$LINK: CHEBI 45863
CH$LINK: KEGG C07394
CH$LINK: KNAPSACK C00002365
CH$LINK: NIKKAJI J17.834I
CH$LINK: PUBCHEM 9598
CH$LINK: INCHIKEY RCINICONZNJXQF-VAZQATRQSA-N

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100%B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.107500
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052u-0392000000-1409345ca8c825973055
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
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//