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MassBank Record: BML00925

Paclitaxel; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00925
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 POSITIVE
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 9.620
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$SPLASH: splash10-052r-0494020000-35523b6961932870774f
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  105.0316 124 284
  105.0706 42 96
  119.086 30 69
  122.058 149 341
  135.08 22 50
  147.1145 23 53
  149.0548 25 57
  149.0994 46 105
  161.1014 33 76
  177.0877 38 87
  223.1527 27 62
  239.1011 21 48
  239.1434 41 94
  240.0998 195 447
  249.1294 21 48
  259.0935 20 46
  263.1397 74 170
  267.1376 27 62
  268.0981 41 94
  269.0807 24 55
  281.151 88 202
  286.1039 436 999
  286.1579 23 53
  291.1384 60 137
  297.1407 26 60
  309.143 172 394
  327.1567 148 339
  345.1659 34 78
  351.1573 22 50
  359.192 21 48
  369.1696 56 128
  387.1752 62 142
  491.2062 39 89
  509.188 42 96
  509.2186 177 406
  509.2672 28 64
  551.2073 24 55
  551.2514 29 66
  569.2363 54 124
  655.2518 45 103
//

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