ACCESSION: MSBNK-Fiocruz-FIO00536
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
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_20eV_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 20 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$FOCUSED_ION: BASE_PEAK 286.107700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0093180010-6d8516c1bf5de410fd97
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  105.033500 1545.000000 13
  122.060000 1573.000000 14
  133.101200 1755.000000 15
  177.054500 1272.000000 11
  240.101900 7739.000000 67
  263.143200 2192.000000 19
  268.097000 36138.000000 314
  269.100300 5772.000000 50
  281.153700 4358.000000 38
  286.107700 114825.000000 999
  287.110900 17032.000000 148
  288.113100 1816.000000 16
  291.138000 3295.000000 29
  299.164300 2235.000000 19
  309.148700 14012.000000 122
  310.152100 2684.000000 23
  327.159300 21346.000000 186
  328.162700 4070.000000 35
  329.138500 1545.000000 13
  345.169800 4068.000000 35
  369.169800 7303.000000 64
  370.173100 1551.000000 13
  387.180500 14335.000000 125
  388.183800 3232.000000 28
  390.134000 3870.000000 34
  405.191000 2723.000000 24
  429.191100 2166.000000 19
  431.185700 2414.000000 21
  447.201400 5620.000000 49
  448.204800 1444.000000 13
  449.196200 7689.000000 67
  450.199500 2101.000000 18
  491.206600 8193.000000 71
  492.210000 2458.000000 21
  509.217200 72635.000000 632
  510.220500 20166.000000 175
  511.223300 3620.000000 31
  551.227600 27864.000000 242
  552.231000 8370.000000 73
  553.233700 1732.000000 15
  569.238200 30361.000000 264
  570.241600 9514.000000 83
  571.244300 1910.000000 17
  655.254200 4207.000000 37
  656.257400 1754.000000 15
  776.306800 8817.000000 77
  777.309800 4302.000000 37
  778.312400 1185.000000 10
  794.317400 1735.000000 15
  854.338500 16969.000000 148
  855.342000 8136.000000 71
  856.344900 2598.000000 23
//