ACCESSION: MSBNK-Washington_State_Univ-BML00948
RECORD_TITLE: Paclitaxel; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-00b9-0602090000-fa041099b6fdea48f228
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  114.9208 23 26
  121.0292 527 588
  121.0645 23 26
  125.0254 30 33
  127.7822 27 30
  130.9451 28 31
  163.6696 23 26
  238.8104 26 29
  266.0789 35 39
  284.0874 25 28
  319.146 74 83
  319.1641 55 61
  373.1621 103 115
  403.1945 35 39
  525.2101 895 999
  525.2887 48 54
  525.778 21 23
  567.6377 24 27
  676.3894 23 26
  792.304 52 58
//