ACCESSION: MSBNK-Waters-WA002320
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-01ox-0696111320-aef7c4a5ce50d4a846fe
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  104 20 20
  110 16 16
  111 39 39
  113 419 419
  114 39 39
  115 27 27
  122 35 35
  126 24 24
  131 317 317
  132 51 51
  135 24 24
  145 20 20
  147 172 172
  148 24 24
  149 55 55
  152 12 12
  155 20 20
  163 16 16
  173 12 12
  175 27 27
  178 20 20
  181 24 24
  182 12 12
  183 16 16
  189 16 16
  191 31 31
  193 24 24
  194 12 12
  203 8 8
  207 67 67
  213 12 12
  215 8 8
  225 411 411
  226 16 16
  230 8 8
  235 8 8
  239 20 20
  241 20 20
  243 999 999
  244 55 55
  245 31 31
  256 12 12
  261 184 184
  262 12 12
  265 8 8
  277 157 157
  278 16 16
  279 94 94
  280 24 24
  283 20 20
  287 16 16
  293 12 12
  299 12 12
  303 8 8
  308 8 8
  310 8 8
  311 8 8
  319 94 94
  320 24 24
  337 129 129
  338 20 20
  355 125 125
  357 16 16
  366 20 20
  371 168 168
  372 20 20
  373 568 568
  374 71 71
  375 20 20
  384 8 8
  387 24 24
  391 188 188
  392 16 16
  393 12 12
  408 78 78
  409 16 16
  414 24 24
  417 24 24
  428 8 8
  433 8 8
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  488 8 8
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  505 20 20
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  634 20 20
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  822 12 12
  827 8 8
  835 8 8
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  849 8 8
//