ACCESSION: MSBNK-Waters-WA001655
RECORD_TITLE: Enoxolone; 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$NAME: Enoxolone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₆O₄
CH$EXACT_MASS: 470.33961
CH$SMILES: C(C1(C)C(O)=O)C(C=52)([H])C(CCC2(C(C3([H])C(=O)C5)(C)CCC(C(C)(C)4)([H])C(C)3CCC(O)4)C)(C)CC1
CH$IUPAC: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19-,21-,22-,23+,26+,27-,28-,29+,30+/m0/s1
CH$LINK: CAS 471-53-4
CH$LINK: INCHIKEY MPDGHEJMBKOTSU-YKLVYJNSSA-N
CH$LINK: COMPTOX DTXSID9020669

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 20.970 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$SPLASH: splash10-014i-0000910000-04997a623ce4d70ebd21
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109 8 8
  114 8 8
  249 8 8
  317 8 8
  325 12 12
  469 999 999
  470 313 313
  471 51 51
  472 8 8
  505 8 8
  515 8 8
  537 12 12
  543 51 51
  544 16 16
  545 8 8
  553 55 55
  554 12 12
  555 8 8
  581 12 12
  603 8 8
//