MassBank Record: WA002319



 Gitoxin; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002319
RECORD_TITLE: Gitoxin; LC-ESI-Q; MS; POS; 45 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$NAME: Gitoxin CH$COMPOUND_CLASS: N/A CH$FORMULA: C41H64O14 CH$EXACT_MASS: 780.42961 CH$SMILES: CC(O1)C(OC(C8)OC(C)C(C(O)8)O)C(O)CC(OC(C7O)C(OC(C7)OC(C2)CCC(C([H])36)(C(CCC3(C(O)(C4(C)CC6)CC(C4C(=C5)COC5=O)O)[H])([H])2)C)C)1 CH$IUPAC: InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1 CH$LINK: CAS 4562-36-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.390 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-03l3-0953000020-183f8f5fe30f32e35f58 PK$NUM_PEAK: 110 PK$PEAK: m/z int. rel.int. 100 24 24 101 39 39 105 35 35 106 16 16 111 20 20 113 999 999 114 39 39 115 35 35 116 12 12 118 27 27 119 16 16 121 35 35 122 71 71 123 20 20 128 20 20 129 47 47 131 701 701 142 20 20 147 196 196 148 31 31 159 24 24 161 20 20 165 35 35 171 24 24 181 16 16 191 31 31 193 16 16 207 47 47 208 8 8 217 8 8 221 8 8 222 8 8 225 298 298 226 24 24 227 16 16 229 12 12 241 8 8 243 595 595 244 106 106 245 8 8 247 8 8 259 27 27 260 8 8 261 94 94 262 8 8 264 12 12 267 8 8 277 82 82 278 16 16 279 51 51 287 8 8 293 12 12 319 24 24 325 8 8 330 8 8 337 47 47 338 12 12 355 94 94 356 20 20 365 8 8 366 27 27 371 125 125 372 27 27 373 376 376 374 114 114 375 16 16 389 8 8 391 161 161 392 16 16 393 8 8 408 27 27 409 12 12 414 16 16 417 8 8 429 12 12 451 8 8 467 20 20 484 8 8 485 47 47 486 16 16 503 102 102 504 24 24 505 8 8 521 20 20 522 8 8 538 12 12 539 8 8 616 12 12 633 24 24 634 16 16 651 20 20 653 8 8 719 8 8 759 8 8 763 20 20 764 8 8 765 8 8 781 16 16 798 20 20 799 16 16 800 12 12 803 78 78 804 106 106 811 8 8 819 204 204 820 110 110 821 51 51 822 20 20 834 8 8 849 8 8 //