ACCESSION: MSBNK-Waters-WA001652
RECORD_TITLE: Enoxolone; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-00dr-0930510000-a7fc3fcba7d4aa98a202
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
  105 12 12
  107 121 121
  109 118 118
  111 39 39
  113 98 98
  115 12 12
  119 90 90
  120 8 8
  121 86 86
  122 27 27
  123 102 102
  124 12 12
  127 8 8
  133 31 31
  135 262 262
  136 24 24
  137 39 39
  138 12 12
  139 39 39
  143 8 8
  145 20 20
  147 47 47
  149 129 129
  150 16 16
  151 24 24
  157 20 20
  159 24 24
  160 8 8
  161 98 98
  162 12 12
  163 51 51
  164 8 8
  170 8 8
  171 12 12
  173 55 55
  175 125 125
  176 16 16
  177 74 74
  178 8 8
  179 24 24
  187 24 24
  189 239 239
  190 31 31
  191 47 47
  192 16 16
  193 16 16
  197 8 8
  199 47 47
  200 8 8
  201 16 16
  205 8 8
  207 20 20
  209 8 8
  211 8 8
  213 27 27
  215 24 24
  217 114 114
  218 12 12
  219 12 12
  221 12 12
  227 20 20
  229 8 8
  231 16 16
  235 176 176
  236 27 27
  241 12 12
  243 16 16
  244 8 8
  245 43 43
  251 8 8
  253 20 20
  255 12 12
  257 8 8
  261 20 20
  263 51 51
  264 16 16
  271 51 51
  272 8 8
  273 24 24
  275 8 8
  277 12 12
  285 12 12
  291 16 16
  297 8 8
  299 8 8
  301 8 8
  303 8 8
  315 12 12
  317 102 102
  318 27 27
  319 8 8
  323 8 8
  327 8 8
  349 12 12
  389 12 12
  407 31 31
  408 8 8
  426 35 35
  435 12 12
  453 20 20
  471 999 999
  472 337 337
  473 71 71
  474 8 8
  493 8 8
  509 215 215
  510 71 71
  511 35 35
  512 24 24
  513 12 12
  534 20 20
  535 8 8
  547 31 31
  548 8 8
  549 8 8
  550 39 39
  592 8 8
//