ACCESSION: MSBNK-Waters-WA002319
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Gitoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₁H₆₄O₁₄
CH$EXACT_MASS: 780.42961
CH$SMILES: CC(O1)C(OC(C8)OC(C)C(C(O)8)O)C(O)CC(OC(C7O)C(OC(C7)OC(C2)CCC(C([H])36)(C(CCC3(C(O)(C4(C)CC6)CC(C4C(=C5)COC5=O)O)[H])([H])2)C)C)1
CH$IUPAC: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
CH$LINK: CAS 4562-36-1
CH$LINK: INCHIKEY LKRDZKPBAOKJBT-CNPIRKNPSA-N

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.390 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03l3-0953000020-183f8f5fe30f32e35f58
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  100 24 24
  101 39 39
  105 35 35
  106 16 16
  111 20 20
  113 999 999
  114 39 39
  115 35 35
  116 12 12
  118 27 27
  119 16 16
  121 35 35
  122 71 71
  123 20 20
  128 20 20
  129 47 47
  131 701 701
  142 20 20
  147 196 196
  148 31 31
  159 24 24
  161 20 20
  165 35 35
  171 24 24
  181 16 16
  191 31 31
  193 16 16
  207 47 47
  208 8 8
  217 8 8
  221 8 8
  222 8 8
  225 298 298
  226 24 24
  227 16 16
  229 12 12
  241 8 8
  243 595 595
  244 106 106
  245 8 8
  247 8 8
  259 27 27
  260 8 8
  261 94 94
  262 8 8
  264 12 12
  267 8 8
  277 82 82
  278 16 16
  279 51 51
  287 8 8
  293 12 12
  319 24 24
  325 8 8
  330 8 8
  337 47 47
  338 12 12
  355 94 94
  356 20 20
  365 8 8
  366 27 27
  371 125 125
  372 27 27
  373 376 376
  374 114 114
  375 16 16
  389 8 8
  391 161 161
  392 16 16
  393 8 8
  408 27 27
  409 12 12
  414 16 16
  417 8 8
  429 12 12
  451 8 8
  467 20 20
  484 8 8
  485 47 47
  486 16 16
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  504 24 24
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  539 8 8
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  633 24 24
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  719 8 8
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  803 78 78
  804 106 106
  811 8 8
  819 204 204
  820 110 110
  821 51 51
  822 20 20
  834 8 8
  849 8 8
//