ACCESSION: MSBNK-Waters-WA002627
RECORD_TITLE: Teniposide; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-0udi-0100001900-d381c08700ae41f8054f
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  103 16 16
  111 20 20
  113 125 125
  117 20 20
  124 12 12
  129 24 24
  165 16 16
  171 27 27
  175 20 20
  179 16 16
  181 12 12
  197 16 16
  198 12 12
  209 12 12
  211 12 12
  225 12 12
  257 27 27
  270 20 20
  273 39 39
  281 35 35
  291 16 16
  313 12 12
  325 27 27
  380 24 24
  381 27 27
  385 27 27
  445 51 51
  523 12 12
  655 129 129
  656 31 31
  657 31 31
  691 27 27
  692 16 16
  693 20 20
  694 12 12
  701 999 999
  702 376 376
  703 114 114
  704 39 39
  716 35 35
  733 27 27
  745 24 24
  749 20 20
//