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MassBank Record: BML00914

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: BML00914
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 POSITIVE
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 9.620
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 286
MS$FOCUSED_ION: PRECURSOR_M/Z 854.3383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05n0-0193160100-05b9bbf3fcb65b33d3f4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  105.0333 104 148
  122.0601 101 143
  133.1043 30 43
  151.1093 25 35
  239.1412 35 50
  240.0978 137 194
  253.1587 26 37
  263.1442 32 45
  268.0919 173 245
  273.1132 23 33
  281.1467 54 77
  286.1043 704 999
  286.1405 25 35
  291.1336 52 74
  299.1598 38 54
  309.1445 133 189
  327.1579 159 226
  329.1397 30 43
  345.1664 25 35
  369.1682 88 125
  387.1802 78 111
  390.1346 25 35
  447.1968 35 50
  449.1949 43 61
  473.1884 23 33
  491.1971 89 126
  509.2132 434 616
  509.2571 44 62
  509.2821 27 38
  551.2259 180 255
  569.2324 315 447
  655.2547 67 95
  714.2905 27 38
  716.2872 23 33
  776.3085 134 190
  854.337 116 165
//

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