ACCESSION: MSBNK-Waters-WA002513
RECORD_TITLE: Digitoxigenine; 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$NAME: Digitoxigenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄O₄
CH$EXACT_MASS: 374.24571
CH$SMILES: O=C(O5)C=C(C5)C(C4)C(C)(C3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1
CH$IUPAC: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
CH$LINK: CAS 143-62-4
CH$LINK: INCHIKEY XZTUSOXSLKTKJQ-CESUGQOBSA-N
CH$LINK: COMPTOX DTXSID80162276

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 15.950 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$SPLASH: splash10-000i-0958000000-6a83fcbde04221d68df8
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  105 59 59
  107 227 227
  108 16 16
  109 110 110
  110 16 16
  111 16 16
  117 20 20
  119 39 39
  121 184 184
  122 16 16
  123 35 35
  125 47 47
  131 47 47
  133 71 71
  135 454 454
  136 55 55
  137 12 12
  139 24 24
  143 20 20
  145 55 55
  147 82 82
  149 90 90
  150 12 12
  151 16 16
  153 47 47
  155 27 27
  157 24 24
  159 74 74
  160 12 12
  161 98 98
  162 12 12
  163 39 39
  169 12 12
  171 31 31
  173 31 31
  175 59 59
  177 31 31
  179 12 12
  183 24 24
  185 67 67
  187 110 110
  188 20 20
  189 63 63
  191 20 20
  195 12 12
  197 27 27
  199 47 47
  201 67 67
  202 12 12
  203 55 55
  205 90 90
  206 12 12
  207 12 12
  211 31 31
  213 43 43
  215 55 55
  217 35 35
  219 24 24
  223 12 12
  225 24 24
  227 24 24
  229 59 59
  231 129 129
  232 24 24
  233 12 12
  237 16 16
  239 31 31
  240 12 12
  243 43 43
  245 35 35
  251 16 16
  253 20 20
  255 20 20
  257 114 114
  258 20 20
  259 16 16
  265 12 12
  271 27 27
  277 20 20
  279 94 94
  280 24 24
  283 39 39
  293 215 215
  294 43 43
  295 31 31
  297 24 24
  303 27 27
  311 59 59
  312 16 16
  321 200 200
  322 55 55
  339 999 999
  340 259 259
  341 31 31
  357 168 168
  358 43 43
  375 247 247
  376 59 59
  377 12 12
  392 47 47
  397 141 141
  398 39 39
//