ACCESSION: MSBNK-Waters-WA002318
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-03e9-0911000020-731a774684199851dca0
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  101 31 31
  104 12 12
  107 24 24
  109 12 12
  110 16 16
  111 59 59
  113 999 999
  114 20 20
  115 16 16
  121 16 16
  122 74 74
  125 24 24
  129 31 31
  131 556 556
  132 12 12
  133 59 59
  135 16 16
  136 8 8
  137 16 16
  147 184 184
  149 47 47
  151 8 8
  157 20 20
  161 12 12
  163 12 12
  164 12 12
  166 12 12
  169 8 8
  174 12 12
  175 8 8
  181 20 20
  184 24 24
  187 8 8
  189 8 8
  191 8 8
  194 8 8
  205 8 8
  207 16 16
  209 8 8
  211 8 8
  215 20 20
  225 55 55
  226 16 16
  228 12 12
  243 110 110
  245 12 12
  259 8 8
  265 8 8
  277 20 20
  278 12 12
  284 8 8
  285 8 8
  337 27 27
  355 106 106
  356 16 16
  366 16 16
  371 31 31
  373 133 133
  374 35 35
  391 43 43
  392 16 16
  408 20 20
  413 12 12
  414 8 8
  417 8 8
  431 8 8
  467 8 8
  485 12 12
  503 35 35
  504 8 8
  521 8 8
  633 43 43
  634 16 16
  651 12 12
  731 8 8
  757 8 8
  758 12 12
  763 8 8
  781 8 8
  782 8 8
  798 8 8
  800 8 8
  803 137 137
  804 82 82
  805 8 8
  811 20 20
  819 290 290
  820 118 118
  821 74 74
  822 16 16
  826 12 12
  851 8 8
//