ACCESSION: MSBNK-RIKEN_NPDepo-CB000355
RECORD_TITLE: Strophanthidinic acid; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides
CH$NAME: Strophanthidinic acid
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C23H32O7
CH$EXACT_MASS: 420.5073
CH$SMILES: C[C@]12CCC3C(CCC4(O)CC(O)CC[C@]34C(=O)O)C1(O)CCC2C1=CC(=O)OC1
CH$IUPAC: InChI=1S/C23H32O7/c1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27/h10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27)/t14?,15?,16?,17?,20-,21?,22-,23?/m1/s1
CH$LINK: CAS
508-64-5
CH$LINK: CHEMSPIDER
107751
CH$LINK: INCHIKEY
XJIILRFVONGQOG-BNUXJICCSA-N
AC$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$SPLASH: splash10-00di-0201900060-78e7cc0be34377581219
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
100.4000 621771.5625 70
100.5000 1505425.8750 172
100.6000 1441466.5000 164
100.7000 1710349.1250 195
100.8000 1631116.5000 186
100.9000 1446239.6250 165
101.0000 1106397.0000 126
101.1000 1090805.1250 124
101.2000 672684.3750 76
101.3000 439758.7188 49
101.4000 363071.3438 40
119.4000 197923.2188 21
119.5000 246608.5156 27
338.8000 227516.2656 25
338.9000 200787.0625 22
339.0000 227516.2656 25
339.1000 233562.1406 25
339.9000 391391.5938 43
366.5000 287656.8750 32
366.6000 467442.4688 52
366.7000 480488.8750 54
366.8000 329659.9375 36
366.9000 621453.5000 70
367.0000 437213.0625 49
367.1000 484625.5313 54
367.2000 538083.8125 60
367.3000 435940.1875 49
367.4000 444849.9063 50
367.5000 416529.7813 46
367.6000 194104.7656 21
367.8000 196332.1875 21
384.6000 329659.9375 36
384.7000 386300.2813 43
384.8000 318840.9063 35
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385.0000 500535.7813 56
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385.4000 369117.2813 41
402.5000 200787.0469 22
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420.3000 216697.2969 23
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420.7000 2903298.0000 332
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421.0000 2713966.2500 310
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462.0000 649455.4375 73
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462.6000 228470.8750 25
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840.4000 764645.5625 86
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841.6000 1020163.8125 116
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842.0000 1110852.2500 126
842.1000 1195812.7500 136
842.2000 981661.0000 111
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842.5000 504672.4375 57
842.6000 339206.0313 37
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842.9000 465215.0313 52
843.0000 359252.8750 40
843.1000 465215.0313 52
843.2000 367208.0000 41
843.3000 308340.2500 34
843.4000 195377.5938 21
1261.3000 208423.9688 22
1261.9000 209378.5781 23
//
