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MassBank Record: MSBNK-Fiocruz-FIO00537

Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fiocruz-FIO00537
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
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_30eV_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 30 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$SPLASH: splash10-052r-0193030000-3f14ef7c032b362107b2
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  105.033800 7477.000000 66
  122.060400 9692.000000 86
  133.065000 2468.000000 22
  149.060000 1901.000000 17
  151.075600 1668.000000 15
  159.080700 1806.000000 16
  161.096200 2807.000000 25
  167.070400 1544.000000 14
  177.054600 3655.000000 33
  195.065200 2183.000000 19
  221.132300 1462.000000 13
  223.111600 1294.000000 12
  225.127000 1139.000000 10
  235.148000 2010.000000 18
  237.127200 2553.000000 23
  239.142800 2776.000000 25
  240.101800 29525.000000 263
  241.105100 4171.000000 37
  249.127200 1618.000000 14
  251.142800 1371.000000 12
  253.158500 2460.000000 22
  255.137900 1167.000000 10
  263.142900 6354.000000 57
  264.146500 1200.000000 11
  265.122300 1257.000000 11
  267.137800 3176.000000 28
  268.096700 25909.000000 230
  269.100100 4138.000000 37
  279.137700 1890.000000 17
  281.153500 10533.000000 94
  282.156900 2059.000000 18
  285.148100 1550.000000 14
  286.107500 112343.000000 999
  287.110700 17477.000000 155
  288.113100 1996.000000 18
  291.137900 7170.000000 64
  292.141200 1373.000000 12
  297.148400 1832.000000 16
  299.164000 5551.000000 49
  309.148500 24863.000000 221
  310.152000 4812.000000 43
  327.159200 30658.000000 273
  328.162500 5715.000000 51
  329.138300 1171.000000 10
  345.169800 6161.000000 55
  346.173000 1339.000000 12
  351.159300 1428.000000 13
  369.169900 7427.000000 66
  370.172900 1731.000000 15
  387.180400 13914.000000 124
  388.183700 2998.000000 27
  390.133800 1815.000000 16
  405.191100 1673.000000 15
  429.191300 1163.000000 10
  431.185600 2633.000000 23
  447.201700 2268.000000 20
  449.196100 6201.000000 55
  450.199500 1660.000000 15
  491.206600 5712.000000 51
  492.210100 1771.000000 16
  509.217300 53568.000000 476
  510.220700 14957.000000 133
  511.223400 2814.000000 25
  551.227700 5127.000000 46
  552.231100 1715.000000 15
  569.238200 6776.000000 60
  570.241400 2068.000000 18
  655.253700 3065.000000 27
  656.257100 1236.000000 11
//

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