ACCESSION: MSBNK-Fiocruz-FIO00535
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
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_10eV_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 10 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$FOCUSED_ION: BASE_PEAK 854.339600
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zfr-0030060190-c6e51bcb97b8eb1e63d9
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  268.096900 14662.000000 140
  269.100100 2482.000000 24
  286.107500 48968.000000 468
  287.110700 7228.000000 69
  309.148600 2147.000000 21
  327.159200 3475.000000 33
  369.169800 1459.000000 14
  387.180600 3891.000000 37
  390.134000 1801.000000 17
  405.191100 1824.000000 17
  447.201900 1923.000000 18
  449.196400 2867.000000 27
  491.206800 3833.000000 37
  492.210400 1168.000000 11
  509.217500 30637.000000 293
  510.220700 8540.000000 82
  511.223500 1612.000000 15
  551.228000 27104.000000 259
  552.231300 8189.000000 78
  553.234000 1529.000000 15
  569.238600 49972.000000 478
  570.242100 15325.000000 146
  571.244700 2978.000000 28
  776.307100 11290.000000 108
  777.310300 5084.000000 49
  778.313300 1332.000000 13
  794.317600 2901.000000 28
  795.320800 1461.000000 14
  836.328500 11352.000000 108
  837.332000 5763.000000 55
  838.335000 1678.000000 16
  854.339600 104524.000000 999
  855.342900 52009.000000 497
  856.345800 15004.000000 143
  857.348500 2665.000000 25
//