MassBank Record: CB000479



 Acetylenoxolone; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000479
RECORD_TITLE: Acetylenoxolone; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Origin: Animal
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: Acetylenoxolone CH$COMPOUND_CLASS: Terpenoids CH$FORMULA: C32H48O5 CH$EXACT_MASS: 512.73636 CH$SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]23C)C1(C)C CH$IUPAC: InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21?,23?,24-,25?,28+,29-,30-,31+,32+/m0/s1 CH$LINK: CAS 6277-14-1 CH$LINK: PUBCHEM CID:85123 CH$LINK: INCHIKEY FTQDJVZNPJRVPG-PPPKKFIDSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-5000090000-0c9a06fdd99ad99db88d PK$NUM_PEAK: 70 PK$PEAK: m/z int. rel.int. 512.5000 25423.7285 28 512.6000 163687.6875 190 512.7000 501784.1563 584 512.8000 626846.5625 730 512.9000 722601.9375 842 513.0000 856704.6250 999 513.1000 749151.3750 873 513.2000 693000.6250 807 513.3000 665994.0000 776 513.4000 626324.6250 730 513.5000 595336.2500 693 513.6000 235161.3281 273 513.7000 240040.4844 279 513.8000 256472.8906 298 513.9000 225370.4375 262 514.0000 235128.7031 273 514.1000 258382.1094 300 514.2000 241264.3750 280 514.3000 224472.9219 261 514.4000 212821.7813 247 514.5000 178945.1719 207 514.6000 89945.8281 103 514.7000 62596.5547 72 514.8000 65615.4141 75 514.9000 61176.8789 70 515.0000 60328.3203 69 515.1000 62531.2813 71 515.2000 63069.7813 72 515.3000 71049.3750 81 515.4000 48889.2813 56 515.5000 42769.9609 48 515.6000 21017.8203 23 1024.6000 51663.3672 59 1024.7000 141152.2656 163 1024.8000 208987.0000 242 1024.9000 233790.6094 271 1025.0000 257925.2031 300 1025.1000 260944.0625 303 1025.2000 285845.5938 332 1025.3000 278290.3125 323 1025.4000 294021.0313 342 1025.5000 261205.1875 303 1025.6000 281292.8438 327 1025.7000 218369.9375 253 1025.8000 162969.7188 189 1025.9000 166396.5156 193 1026.0000 178455.6563 207 1026.1000 175975.2969 204 1026.2000 219805.9219 255 1026.3000 197009.4219 228 1026.4000 214551.5000 249 1026.5000 208448.4844 242 1026.6000 171161.4063 198 1026.7000 125127.8281 145 1026.8000 81199.2813 93 1026.9000 86682.2031 100 1027.0000 77217.6328 89 1027.1000 72126.3750 83 1027.2000 79746.9688 92 1027.3000 65843.8750 75 1027.4000 84675.0547 97 1027.5000 87775.5078 101 1027.6000 56754.6484 65 1027.7000 48481.3203 55 1027.8000 20740.4102 23 1028.0000 24656.7754 27 1028.1000 25195.2773 28 1028.4000 26827.0898 30 1028.5000 20381.4082 22 1028.6000 20642.5020 23 //