ACCESSION: MSBNK-Waters-WA002317
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-03e9-0911000040-ea2e6d63887a13245d8d
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  100 20 20
  101 39 39
  103 20 20
  104 35 35
  105 118 118
  111 208 208
  112 24 24
  113 999 999
  114 24 24
  119 39 39
  122 102 102
  125 35 35
  126 16 16
  129 51 51
  130 16 16
  131 623 623
  132 27 27
  133 39 39
  135 39 39
  138 24 24
  145 24 24
  146 16 16
  147 219 219
  148 24 24
  149 24 24
  150 16 16
  153 12 12
  156 16 16
  157 24 24
  159 24 24
  161 20 20
  163 27 27
  173 27 27
  177 27 27
  181 12 12
  183 24 24
  184 94 94
  187 12 12
  189 16 16
  191 12 12
  200 12 12
  203 16 16
  207 12 12
  213 16 16
  215 98 98
  216 20 20
  225 94 94
  226 20 20
  229 24 24
  231 16 16
  239 8 8
  243 153 153
  244 8 8
  246 8 8
  247 8 8
  255 16 16
  259 12 12
  261 20 20
  265 8 8
  273 8 8
  277 20 20
  279 27 27
  284 27 27
  285 16 16
  289 12 12
  291 12 12
  293 8 8
  309 8 8
  311 16 16
  315 8 8
  319 12 12
  325 8 8
  331 12 12
  337 43 43
  338 16 16
  339 8 8
  346 8 8
  355 110 110
  356 20 20
  371 27 27
  372 12 12
  373 114 114
  374 20 20
  381 16 16
  391 43 43
  392 16 16
  405 12 12
  408 8 8
  411 8 8
  412 8 8
  413 35 35
  414 8 8
  430 8 8
  437 8 8
  439 8 8
  449 8 8
  457 8 8
  478 8 8
  485 24 24
  496 8 8
  503 31 31
  504 12 12
  521 8 8
  551 8 8
  615 12 12
  633 35 35
  651 12 12
  652 12 12
  653 8 8
  664 8 8
  679 8 8
  776 8 8
  781 24 24
  782 8 8
  785 12 12
  798 16 16
  800 12 12
  801 8 8
  803 306 306
  804 192 192
  805 39 39
  806 27 27
  811 20 20
  812 8 8
  819 482 482
  820 266 266
  821 102 102
  822 24 24
  835 16 16
  851 8 8
  862 8 8
  863 8 8
  878 12 12
  880 8 8
  893 12 12
//