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MassBank Record: BML01345

Sennoside; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01345
RECORD_TITLE: Sennoside; LC-ESI-QTOF; MS2; CE 40 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 0.864

CH$NAME: Sennoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C42H38O20
CH$EXACT_MASS: 862.195644
CH$SMILES: C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O
CH$IUPAC: InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)
CH$LINK: CAS 517-43-1
CH$LINK: CHEMSPIDER 5010
CH$LINK: PUBCHEM CID:5199
CH$LINK: INCHIKEY IPQVTOJGNYVQEO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 6.351
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 386
MS$FOCUSED_ION: PRECURSOR_M/Z 861.1883
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0049218040-6a39c7ee08b0e2ffee74
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  141.0125 23 21
  141.0418 26 23
  153.8002 28 25
  223.0362 24 22
  224.0448 262 236
  224.0824 21 19
  228.1211 33 30
  252.0294 21 19
  252.049 22 20
  261.8997 22 20
  268.0386 79 71
  269.0442 60 54
  282.0491 25 23
  386.1008 1108 999
  386.1377 28 25
  386.2 32 29
  386.7037 22 20
  387.1001 22 20
  431.0807 41 37
  431.1013 54 49
  447.0773 57 51
  448.073 21 19
  449.0951 59 53
  490.0865 20 18
  492.0699 22 20
  492.1035 26 23
  493.0924 38 34
  518.1076 28 25
  536.0631 54 49
  537.0837 80 72
  537.1109 39 35
  593.1419 33 30
  603.8915 20 18
  609.1446 50 45
  610.1532 45 41
  611.1437 68 61
  622.4033 22 20
  637.1347 42 38
  654.1359 120 108
  655.1359 175 158
  655.2195 25 23
  681.1132 27 24
  697.1553 21 19
  698.1135 110 99
  699.1359 401 362
  699.1856 41 37
  699.2221 22 20
  711.1369 27 24
  713.158 23 21
  817.1921 124 112
  817.2459 49 44
  821.6414 44 40
  861.1735 339 306
//

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