ACCESSION: MSBNK-Waters-WA001653
RECORD_TITLE: Enoxolone; LC-ESI-Q; MS; POS; 60 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 POSITIVE
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 60 V

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

PK$SPLASH: splash10-00di-0310910000-47bcabd0e69d7f42437f
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  105 8 8
  107 8 8
  109 20 20
  113 55 55
  119 12 12
  121 27 27
  122 8 8
  123 27 27
  134 8 8
  135 59 59
  137 12 12
  139 16 16
  149 24 24
  161 24 24
  173 24 24
  175 27 27
  177 27 27
  179 12 12
  184 12 12
  187 12 12
  189 102 102
  191 35 35
  199 16 16
  201 8 8
  207 12 12
  213 8 8
  215 8 8
  217 55 55
  218 8 8
  219 8 8
  221 16 16
  235 82 82
  236 12 12
  245 12 12
  263 39 39
  264 12 12
  299 8 8
  317 47 47
  318 8 8
  407 16 16
  425 20 20
  426 8 8
  454 16 16
  471 999 999
  472 313 313
  473 59 59
  509 106 106
  510 31 31
  511 12 12
  512 24 24
  513 8 8
  534 8 8
  547 16 16
  550 24 24
  551 8 8
//