MassBank Record: MSBNK-RIKEN_NPDepo-CB000473
ACCESSION: MSBNK-RIKEN_NPDepo-CB000473
RECORD_TITLE: 19,28-Epoxy-3-oleananol; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids
CH$NAME: 19,28-Epoxy-3-oleananol
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H50O2
CH$EXACT_MASS: 442.7318
CH$SMILES: CC1(C)CCC23CC[C@]4(C)C(CCC5[C@@]6(C)CCC(O)C(C)(C)C6CC[C@]54C)C2C1OC3
CH$IUPAC: InChI=1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20?,21?,22?,23?,24?,27-,28+,29+,30?/m0/s1
CH$LINK: INCHIKEY
BZNIIOGSANMIET-OGRWGTANSA-N
CH$LINK: PUBCHEM
CID:16402585
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: splash10-001l-0223600091-22f575f7dfd455545905
PK$NUM_PEAK: 1540
PK$PEAK: m/z int. rel.int.
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999.1000 4444.3960 173
999.2000 3454.1934 134
999.3000 4075.9485 158
999.4000 3937.7808 153
999.5000 1197.4536 45
999.6000 3131.8022 121
999.7000 3131.8022 121
999.8000 3016.6626 117
999.9000 4191.0884 163
1000.0000 4881.9272 190
1000.1000 3569.3333 138
1000.2000 2072.5161 80
1000.3000 944.1463 36
1000.4000 1266.5374 48
1000.5000 1565.9011 60
1000.6000 1819.2085 70
1000.7000 1128.3699 43
1000.8000 1013.2300 38
1000.9000 3753.5574 146
1001.0000 2187.6560 84
1001.1000 2072.5161 80
1001.2000 1312.5935 50
1001.3000 875.0626 33
1001.4000 690.8387 26
1001.5000 2187.6560 84
1001.7000 2187.6560 84
1001.8000 759.9225 28
1002.0000 1013.2298 38
1002.1000 690.8386 26
1002.2000 944.1462 36
1002.5000 1750.1248 67
1002.7000 2003.4323 77
1003.0000 690.8386 26
1003.1000 875.0624 33
1003.8000 875.0624 33
1004.3000 875.0624 33
1005.2000 690.8386 26
1008.4000 690.8387 26
1013.8000 1312.5938 50
1016.4000 944.1461 36
1027.5000 690.8386 26
1036.2000 690.8386 26
1036.4000 690.8386 26
1038.9000 690.8386 26
1039.5000 690.8387 26
1041.6000 875.0624 33
1048.2000 1312.5938 50
1048.4000 875.0624 33
1049.0000 1312.5938 50
1049.1000 1312.5938 50
1049.6000 1312.5938 50
1049.8000 1312.5938 50
1050.0000 1312.5939 50
1050.1000 690.8386 26
1050.6000 690.8386 26
1051.1000 1312.5938 50
1051.9000 1128.3699 43
1052.0000 875.0624 33
1052.1000 875.0624 33
1052.3000 690.8387 26
1053.6000 852.0340 32
1053.8000 644.7823 24
1053.9000 713.8662 26
1054.2000 759.9226 28
1056.2000 1013.2300 38
1057.6000 944.1463 36
1059.0000 1312.5938 50
1067.2000 690.8386 26
1070.1000 690.8386 26
1071.0000 875.0624 33
1071.7000 898.0901 34
1072.3000 759.9225 28
1072.9000 759.9225 28
1073.2000 575.6988 21
1074.8000 690.8386 26
1074.9000 690.8386 26
1075.7000 690.8386 26
1076.7000 875.0624 33
1077.3000 875.0624 33
1080.1000 875.0624 33
1080.9000 690.8386 26
1081.4000 875.0624 33
1081.5000 690.8389 26
1082.1000 875.0624 33
1082.3000 1565.9011 60
1082.9000 690.8386 26
1083.2000 690.8386 26
1085.3000 690.8387 26
1093.8000 875.0624 33
1111.8000 690.8386 26
1112.2000 690.8386 26
1123.5000 1381.6772 53
1124.0000 690.8386 26
1129.7000 875.0624 33
1131.4000 875.0624 33
1145.4000 598.7263 22
1146.5000 2325.8237 90
1147.1000 2210.6838 85
1147.2000 967.1737 36
1148.2000 898.0901 34
1150.3000 829.0061 31
1150.7000 944.1464 36
1150.8000 690.8386 26
1151.4000 690.8386 26
1151.8000 690.8387 26
1152.9000 944.1464 36
1153.5000 690.8386 26
1161.7000 690.8386 26
1162.8000 690.8386 26
1171.2000 875.0624 33
1181.2000 875.0624 33
1181.7000 875.0624 33
1188.4000 875.0624 33
1193.7000 690.8386 26
1196.9000 875.0624 33
1198.2000 1013.2300 38
1199.5000 690.8386 26
1199.8000 875.0624 33
1203.3000 875.0624 33
1220.1000 690.8386 26
1226.2000 875.0624 33
1228.2000 875.0624 33
1228.3000 690.8387 26
1229.5000 690.8386 26
1232.2000 690.8386 26
1236.1000 875.0624 33
1245.8000 875.0624 33
1269.4000 875.0624 33
1270.8000 875.0624 33
1299.1000 875.0624 33
1369.5000 875.0624 33
1371.0000 875.0624 33
1398.8000 875.0624 33
1443.2000 690.8386 26
1446.5000 875.0624 33
1452.0000 875.0624 33
//
system version 2.2.8-SNAPSHOT
