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
//
