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MassBank Record: BML00942

Paclitaxel; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

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

ACCESSION: BML00942
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.309

CH$NAME: Paclitaxel
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C47H51NO14
CH$EXACT_MASS: 853.330955
CH$SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
CH$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)
CH$LINK: CAS 33069-62-4
CH$LINK: CHEMSPIDER 10368587
CH$LINK: PUBCHEM CID:4666
CH$LINK: INCHIKEY RCINICONZNJXQF-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.640
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 525
MS$FOCUSED_ION: PRECURSOR_M/Z 852.3237
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0100090100-7e1e23006a91b4663ed2
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  111.216 27 18
  121.0271 139 90
  130.9457 45 29
  141.0103 23 15
  195.5886 21 14
  266.0826 34 22
  313.4337 22 14
  319.157 24 16
  373.1659 23 15
  403.1756 36 23
  410.0537 29 19
  448.6182 37 24
  525.212 1535 999
  525.2831 42 27
  525.4416 28 18
  525.6486 21 14
  525.8455 30 20
  525.9914 25 16
  646.1727 24 16
  738.2166 26 17
  792.3013 168 109
  792.3664 34 22
  792.3955 37 24
  852.3088 29 19
//

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