MassBank Record: WA002522



 Proscillaridin; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 466-06-8
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.050 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //