ACCESSION: MSBNK-Waters-WA002621
RECORD_TITLE: Teniposide; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Teniposide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₃₂O₁₃S
CH$EXACT_MASS: 656.15636
CH$SMILES: C(C([H])54)(c(c(C(OC(C8O)(OC([H])(C7([H])C(O)8)COC(O7)c(c6)scc6)[H])C4(COC5=O)[H])3)cc(c2c3)OCO2)c(c1)cc(OC)c(c1OC)O
CH$IUPAC: InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1
CH$LINK: CAS 29767-20-2
CH$LINK: INCHIKEY NRUKOCRGYNPUPR-QBPJDGROSA-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 15.750 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 90 V

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

PK$SPLASH: splash10-002r-0961000000-83bfaa05f084d44631d7
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  101 20 20
  107 12 12
  113 86 86
  115 321 321
  116 16 16
  117 51 51
  118 16 16
  123 20 20
  125 12 12
  127 176 176
  128 71 71
  129 118 118
  133 12 12
  135 12 12
  141 24 24
  143 90 90
  145 12 12
  147 16 16
  153 27 27
  155 74 74
  167 16 16
  168 16 16
  171 35 35
  173 133 133
  174 16 16
  181 43 43
  185 999 999
  186 110 110
  189 12 12
  199 74 74
  200 12 12
  201 24 24
  203 12 12
  209 24 24
  211 47 47
  212 12 12
  217 12 12
  219 27 27
  221 24 24
  222 16 16
  224 20 20
  225 12 12
  227 24 24
  229 529 529
  230 55 55
  231 16 16
  234 16 16
  237 20 20
  239 223 223
  240 27 27
  241 16 16
  247 31 31
  248 16 16
  249 20 20
  251 12 12
  253 16 16
  255 12 12
  259 12 12
  262 20 20
  263 27 27
  264 12 12
  265 16 16
  267 74 74
  268 16 16
  269 12 12
  270 16 16
  275 24 24
  276 20 20
  277 39 39
  278 12 12
  279 20 20
  283 63 63
  284 47 47
  290 16 16
  291 24 24
  292 24 24
  293 20 20
  298 31 31
  299 51 51
  305 47 47
  306 24 24
  307 31 31
  308 12 12
  309 12 12
  321 12 12
  323 12 12
  333 35 35
  334 12 12
  337 35 35
  338 12 12
  383 67 67
  674 12 12
  679 59 59
  680 16 16
  695 51 51
  696 27 27
  697 12 12
//