ACCESSION: MSBNK-RIKEN_NPDepo-NGA03165
RECORD_TITLE: Strophanthidinic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kr-0009300000-8cf177e0388a99348026
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  320.5 1.15 1
  320.6 2.29 2
  320.7 4.14 4
  320.8 6.39 6
  320.9 8.29 8
  321.0 9.56 9
  321.1 10.84 10
  321.2 12.55 12
  321.3 13.48 13
  321.4 11.73 11
  321.5 7.28 7
  321.6 2.52 2
  338.3 1.05 1
  338.4 2.31 2
  338.5 4.11 4
  338.6 6.77 6
  338.7 11.91 11
  338.8 21.49 21
  338.9 35.25 35
  339.0 49.61 49
  339.1 59.96 59
  339.2 63.7 63
  339.3 60.12 60
  339.4 49.0 48
  339.5 31.89 31
  339.6 14.06 14
  339.7 2.16 2
  340.6 0.62 0
  340.7 1.84 1
  340.8 4.42 4
  340.9 8.19 8
  341.0 12.42 12
  341.1 15.88 15
  341.2 17.18 17
  341.3 15.46 15
  341.4 11.14 11
  341.5 5.97 5
  341.6 1.92 1
  348.5 1.24 1
  348.6 2.47 2
  348.7 4.4 4
  348.8 6.41 6
  348.9 8.06 8
  349.0 10.06 10
  349.1 13.25 13
  349.2 16.62 16
  349.3 17.29 17
  349.4 13.53 13
  349.5 7.12 7
  349.6 1.74 1
  356.4 1.39 1
  356.5 2.94 2
  356.6 5.49 5
  356.7 8.89 8
  356.8 13.47 13
  356.9 19.59 19
  357.0 26.42 26
  357.1 31.97 31
  357.2 34.33 34
  357.3 32.29 32
  357.4 25.46 25
  357.5 15.29 15
  357.6 5.53 5
  357.7 0.28 0
  366.3 0.56 0
  366.4 2.6 2
  366.5 7.17 7
  366.6 13.81 13
  366.7 22.01 21
  366.8 32.48 32
  366.9 46.47 46
  367.0 63.28 63
  367.1 78.91 78
  367.2 87.89 87
  367.3 85.36 85
  367.4 68.92 68
  367.5 42.02 41
  367.6 15.17 15
  367.7 0.18 0
  384.2 0.6 0
  384.3 1.92 1
  384.4 4.31 4
  384.5 7.1 7
  384.6 10.52 10
  384.7 17.01 16
  384.8 29.76 29
  384.9 49.2 49
  385.0 71.31 71
  385.1 89.83 89
  385.2 100.0 99
  385.3 99.68 99
  385.4 87.47 87
  385.5 63.48 63
  385.6 33.59 33
  385.7 8.86 8
  385.8 0.0 0
  402.3 0.72 0
  402.4 2.01 2
  402.5 4.22 4
  402.6 7.51 7
  402.7 12.7 12
  402.8 21.05 21
  402.9 32.81 32
  403.0 45.89 45
  403.1 56.81 56
  403.2 62.8 62
  403.3 61.82 61
  403.4 52.02 51
  403.5 34.27 34
  403.6 14.76 14
  403.7 2.36 2
  420.4 1.04 1
  420.5 2.22 2
  420.6 5.16 5
  420.7 10.55 10
  420.8 18.9 18
  420.9 30.54 30
  421.0 44.74 44
  421.1 57.89 57
  421.2 64.7 64
  421.3 61.93 61
  421.4 50.19 50
  421.5 33.0 32
  421.6 15.55 15
  421.7 3.13 3
//