ACCESSION: MSBNK-Waters-WA002625
RECORD_TITLE: Teniposide; LC-ESI-Q; MS; POS; 30 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 30 V

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

PK$SPLASH: splash10-057i-0144019000-95640ca46f30c5207c3f
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  111 12 12
  113 157 157
  115 20 20
  120 12 12
  126 20 20
  127 27 27
  139 16 16
  145 16 16
  149 16 16
  155 55 55
  158 16 16
  185 24 24
  191 16 16
  229 744 744
  230 90 90
  231 12 12
  247 86 86
  255 12 12
  256 12 12
  257 82 82
  258 12 12
  270 12 12
  275 208 208
  276 20 20
  277 24 24
  327 16 16
  333 16 16
  345 12 12
  349 12 12
  353 16 16
  365 12 12
  367 12 12
  381 20 20
  383 999 999
  384 118 118
  385 39 39
  397 16 16
  399 27 27
  401 47 47
  409 12 12
  418 20 20
  419 12 12
  423 27 27
  439 67 67
  503 454 454
  504 59 59
  505 35 35
  643 16 16
  655 78 78
  656 12 12
  657 737 737
  658 188 188
  659 86 86
  660 27 27
  671 12 12
  674 505 505
  675 208 208
  676 67 67
  677 35 35
  679 172 172
  680 63 63
  681 20 20
  695 196 196
  696 67 67
  697 35 35
  698 20 20
  702 16 16
  703 12 12
  720 12 12
  723 12 12
//