ACCESSION: MSBNK-Waters-WA002522
RECORD_TITLE: Proscillaridin; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Proscillaridin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₄₂O₈
CH$EXACT_MASS: 530.28797
CH$SMILES: OC(C(O)1)C(OC(OC(C6)C=C(C5)C(C)(C6)C(C4)([H])C([H])(C5)C(C(C)(C4)2)(CCC2C(C=3)=COC(C3)=O)O)C1O)C
CH$IUPAC: InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
CH$LINK: CAS 466-06-8
CH$LINK: INCHIKEY MYEJFUXQJGHEQK-ALRJYLEOSA-N
CH$LINK: COMPTOX DTXSID5023532

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 15.050 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 90 V

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

PK$SPLASH: splash10-0a59-0910020000-592581e83d134825f019
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
  101 24 24
  103 16 16
  105 999 999
  106 39 39
  107 478 478
  108 27 27
  109 168 168
  111 196 196
  112 239 239
  117 118 118
  118 51 51
  119 454 454
  121 404 404
  122 384 384
  123 227 227
  126 31 31
  128 31 31
  129 341 341
  131 505 505
  132 43 43
  133 407 407
  135 317 317
  136 12 12
  137 59 59
  142 20 20
  143 255 255
  144 24 24
  145 313 313
  146 24 24
  147 333 333
  148 35 35
  149 94 94
  150 12 12
  151 24 24
  153 31 31
  155 71 71
  157 172 172
  158 31 31
  159 521 521
  160 16 16
  161 317 317
  162 39 39
  163 43 43
  165 24 24
  167 55 55
  169 106 106
  170 12 12
  171 192 192
  173 227 227
  175 192 192
  176 20 20
  177 24 24
  179 47 47
  181 43 43
  183 86 86
  184 43 43
  185 118 118
  186 12 12
  187 74 74
  188 16 16
  189 59 59
  190 12 12
  191 16 16
  195 55 55
  197 74 74
  199 106 106
  200 20 20
  201 63 63
  203 24 24
  205 24 24
  207 24 24
  209 35 35
  210 12 12
  211 86 86
  213 153 153
  214 20 20
  215 90 90
  216 16 16
  219 27 27
  221 16 16
  223 35 35
  225 31 31
  227 82 82
  228 12 12
  229 20 20
  233 12 12
  235 16 16
  237 20 20
  239 24 24
  241 16 16
  244 24 24
  247 16 16
  249 24 24
  251 12 12
  253 137 137
  254 31 31
  255 67 67
  257 12 12
  265 16 16
  269 78 78
  271 20 20
  281 12 12
  283 24 24
  287 71 71
  289 51 51
  293 12 12
  303 16 16
  307 20 20
  321 35 35
  331 12 12
  339 20 20
  340 12 12
  349 298 298
  350 78 78
  367 341 341
  368 67 67
  369 12 12
  513 67 67
  514 16 16
  531 987 987
  532 294 294
  533 74 74
  553 94 94
  554 16 16
  569 407 407
  570 90 90
  571 31 31
  572 51 51
  573 12 12
  594 102 102
  595 27 27
//