ACCESSION: MSBNK-Waters-WA002321
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0002-0121000920-46f85f9352e781c839e1
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  101 16 16
  104 16 16
  113 35 35
  114 20 20
  117 12 12
  131 106 106
  132 16 16
  142 12 12
  144 8 8
  147 12 12
  158 8 8
  177 12 12
  184 8 8
  191 20 20
  193 8 8
  201 12 12
  207 27 27
  209 16 16
  210 8 8
  214 12 12
  222 16 16
  225 47 47
  243 118 118
  244 27 27
  255 12 12
  260 8 8
  261 27 27
  270 8 8
  277 8 8
  279 16 16
  281 8 8
  287 8 8
  319 51 51
  337 20 20
  339 8 8
  355 27 27
  366 27 27
  371 43 43
  372 16 16
  373 78 78
  374 16 16
  391 39 39
  392 8 8
  399 8 8
  408 24 24
  409 8 8
  412 8 8
  427 8 8
  429 8 8
  462 8 8
  485 16 16
  503 35 35
  504 8 8
  521 12 12
  538 27 27
  539 8 8
  559 8 8
  615 20 20
  633 47 47
  634 16 16
  651 35 35
  652 12 12
  709 8 8
  725 8 8
  726 12 12
  745 31 31
  746 12 12
  747 8 8
  763 82 82
  764 24 24
  781 31 31
  783 8 8
  790 8 8
  798 999 999
  799 419 419
  800 184 184
  801 24 24
  803 31 31
  804 31 31
  805 8 8
  814 12 12
  819 86 86
  820 39 39
  821 24 24
  822 20 20
  827 8 8
  849 12 12
//