ACCESSION: MSBNK-RIKEN_NPDepo-NGA03408
RECORD_TITLE: Bovoside A; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Cardanolides

CH$NAME: Bovoside A
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₃₁H₄₄O₉
CH$EXACT_MASS: 560.6909
CH$SMILES: COC1C(O)C(C)OC(OC2CC[C@]3(C=O)C4CC[C@]5(C)C(c6ccc(=O)oc6)CCC5(O)C4CC[C@H]3C2)C1O
CH$IUPAC: InChI=1S/C31H44O9/c1-17-25(34)27(37-3)26(35)28(39-17)40-20-8-12-30(16-32)19(14-20)5-6-23-22(30)9-11-29(2)21(10-13-31(23,29)36)18-4-7-24(33)38-15-18/h4,7,15-17,19-23,25-28,34-36H,5-6,8-14H2,1-3H3/t17?,19-,20?,21?,22?,23?,25?,26?,27?,28?,29+,30+,31?/m0/s1
CH$LINK: CAS 11028-14-1
CH$LINK: CHEMSPIDER 948251
CH$LINK: INCHIKEY NYOVJCZRJINYSI-MKTHFNAYSA-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$SPLASH: splash10-03di-8349050000-13b8a15eadf797479f96
PK$NUM_PEAK: 359
PK$PEAK: m/z int. rel.int.
  58.4 1.91 1
  58.5 3.49 3
  58.6 5.5 5
  58.7 7.83 7
  58.8 10.11 10
  58.9 11.79 11
  59.0 12.86 12
  59.1 13.54 13
  59.2 13.2 13
  59.3 10.76 10
  59.4 6.53 6
  59.5 2.51 2
  70.5 2.9 2
  70.6 4.07 4
  70.7 5.42 5
  70.8 7.3 7
  70.9 9.69 9
  71.0 11.58 11
  71.1 11.76 11
  71.2 9.92 9
  71.3 6.84 6
  71.4 3.66 3
  76.5 1.23 1
  76.6 2.59 2
  76.7 4.36 4
  76.8 6.26 6
  76.9 8.4 8
  77.0 10.5 10
  77.1 11.21 11
  77.2 9.34 9
  77.3 5.72 5
  77.4 2.51 2
  82.7 3.01 3
  82.8 4.17 4
  82.9 5.62 5
  83.0 6.93 6
  83.1 7.26 7
  83.2 6.17 6
  83.3 4.17 4
  83.4 2.23 2
  84.0 1.13 1
  84.1 2.77 2
  84.2 5.14 5
  84.3 7.04 7
  84.4 8.31 8
  84.5 12.88 12
  84.6 24.36 24
  84.7 42.96 42
  84.8 63.92 63
  84.9 79.84 79
  85.0 85.28 85
  85.1 80.04 79
  85.2 67.32 67
  85.3 49.46 49
  85.4 28.57 28
  85.5 9.88 9
  85.6 0.59 0
  86.4 1.52 1
  86.5 3.08 3
  86.6 5.78 5
  86.7 9.62 9
  86.8 13.9 13
  86.9 17.36 17
  87.0 18.63 18
  87.1 16.87 16
  87.2 12.33 12
  87.3 6.65 6
  87.4 2.11 2
  98.4 1.72 1
  98.5 3.99 3
  98.6 9.16 9
  98.7 16.94 16
  98.8 25.49 25
  98.9 32.2 32
  99.0 34.52 34
  99.1 31.11 31
  99.2 23.09 23
  99.3 13.62 13
  99.4 5.87 5
  99.5 1.4 1
  116.6 1.94 1
  116.7 3.47 3
  116.8 5.39 5
  116.9 6.9 6
  117.0 7.4 7
  117.1 6.79 6
  117.2 5.28 5
  117.3 3.32 3
  128.4 1.12 1
  128.5 2.21 2
  128.6 3.94 3
  128.7 6.61 6
  128.8 10.35 10
  128.9 14.33 14
  129.0 16.75 16
  129.1 16.27 16
  129.2 13.17 13
  129.3 8.86 8
  129.4 4.73 4
  129.5 1.72 1
  142.7 2.93 2
  142.8 4.5 4
  142.9 6.67 6
  143.0 8.76 8
  143.1 9.65 9
  143.2 8.53 8
  143.3 5.73 5
  143.4 2.66 2
  146.7 2.58 2
  146.8 4.0 3
  146.9 5.7 5
  147.0 7.02 7
  147.1 6.87 6
  147.2 4.96 4
  147.3 2.39 2
  158.7 1.16 1
  158.8 2.84 2
  158.9 5.36 5
  159.0 7.83 7
  159.1 9.02 9
  159.2 8.06 8
  159.3 5.26 5
  159.4 2.16 2
  160.7 2.2 2
  160.8 3.25 3
  160.9 4.94 4
  161.0 6.7 6
  161.1 7.26 7
  161.2 5.96 5
  161.3 3.51 3
  170.8 2.12 2
  170.9 3.82 3
  171.0 6.26 6
  171.1 8.14 8
  171.2 7.91 7
  171.3 5.48 5
  171.4 2.49 2
  182.6 0.89 0
  182.7 2.26 2
  182.8 4.47 4
  182.9 6.51 6
  183.0 7.0 6
  183.1 5.59 5
  183.2 3.37 3
  184.6 1.51 1
  184.7 3.22 3
  184.8 5.36 5
  184.9 6.96 6
  185.0 7.22 7
  185.1 6.1 6
  185.2 4.19 4
  185.3 2.3 2
  196.8 1.88 1
  196.9 3.66 3
  197.0 5.29 5
  197.1 5.44 5
  197.2 3.86 3
  197.3 1.77 1
  200.7 1.85 1
  200.8 3.86 3
  200.9 6.21 6
  201.0 7.46 7
  201.1 6.61 6
  201.2 4.27 4
  201.3 2.01 2
  212.7 2.17 2
  212.8 3.48 3
  212.9 4.74 4
  213.0 5.29 5
  213.1 4.93 4
  213.2 3.88 3
  213.3 2.47 2
  214.7 1.83 1
  214.8 3.32 3
  214.9 4.6 4
  215.0 4.95 4
  215.1 4.28 4
  215.2 3.04 3
  222.7 2.44 2
  222.8 3.65 3
  222.9 4.96 4
  223.0 5.54 5
  223.1 4.59 4
  223.2 2.52 2
  240.4 2.0 1
  240.5 3.42 3
  240.6 5.15 5
  240.7 6.86 6
  240.8 8.36 8
  240.9 10.08 10
  241.0 12.76 12
  241.1 15.78 15
  241.2 16.79 16
  241.3 14.13 14
  241.4 9.02 9
  241.5 4.17 4
  241.6 1.22 1
  242.9 2.0 1
  243.0 3.15 3
  243.1 4.3 4
  243.2 4.78 4
  243.3 4.04 4
  243.4 2.38 2
  252.7 1.96 1
  252.8 3.61 3
  252.9 5.27 5
  253.0 6.26 6
  253.1 6.15 6
  253.2 4.88 4
  253.3 2.96 2
  262.7 1.29 1
  262.8 2.85 2
  262.9 4.73 4
  263.0 5.93 5
  263.1 5.93 5
  263.2 5.04 5
  263.3 3.81 3
  263.4 2.49 2
  268.4 2.61 2
  268.5 3.66 3
  268.6 5.62 5
  268.7 8.46 8
  268.8 11.89 11
  268.9 15.22 15
  269.0 17.45 17
  269.1 18.27 18
  269.2 18.53 18
  269.3 18.6 18
  269.4 16.95 16
  269.5 12.21 12
  269.6 5.78 5
  269.7 1.06 1
  276.7 1.45 1
  276.8 2.62 2
  276.9 4.2 4
  277.0 5.36 5
  277.1 5.12 5
  277.2 3.51 3
  280.6 1.13 1
  280.7 3.0 2
  280.8 6.18 6
  280.9 10.31 10
  281.0 14.16 14
  281.1 16.08 16
  281.2 15.42 15
  281.3 12.88 12
  281.4 9.44 9
  281.5 5.74 5
  281.6 2.42 2
  300.8 1.68 1
  300.9 3.18 3
  301.0 5.13 5
  301.1 6.52 6
  301.2 6.37 6
  301.3 4.67 4
  301.4 2.44 2
  304.7 1.55 1
  304.8 3.53 3
  304.9 6.05 6
  305.0 8.02 8
  305.1 8.22 8
  305.2 6.28 6
  305.3 3.26 3
  318.6 2.08 2
  318.7 3.44 3
  318.8 6.09 6
  318.9 10.34 10
  319.0 15.14 15
  319.1 18.24 18
  319.2 17.67 17
  319.3 13.49 13
  319.4 7.83 7
  319.5 3.15 3
  336.5 1.52 1
  336.6 3.77 3
  336.7 7.38 7
  336.8 12.88 12
  336.9 21.07 21
  337.0 30.46 30
  337.1 36.68 36
  337.2 36.46 36
  337.3 30.74 30
  337.4 22.35 22
  337.5 13.17 13
  337.6 4.94 4
  337.7 0.31 0
  346.4 1.6 1
  346.5 2.83 2
  346.6 5.66 5
  346.7 10.34 10
  346.8 17.04 17
  346.9 26.32 26
  347.0 37.57 37
  347.1 48.01 47
  347.2 53.89 53
  347.3 52.13 52
  347.4 41.48 41
  347.5 24.55 24
  347.6 8.29 8
  347.7 0.48 0
  364.5 3.45 3
  364.6 4.28 4
  364.7 7.95 7
  364.8 17.4 17
  364.9 31.59 31
  365.0 45.62 45
  365.1 55.5 55
  365.2 59.58 59
  365.3 55.58 55
  365.4 41.64 41
  365.5 21.77 21
  365.6 5.24 5
  365.7 0.0 0
  382.7 1.48 1
  382.8 4.51 4
  382.9 10.93 10
  383.0 19.17 19
  383.1 25.43 25
  383.2 26.34 26
  383.3 21.43 21
  383.4 13.32 13
  383.5 5.73 5
  383.6 1.8 1
  400.7 1.33 1
  400.8 3.17 3
  400.9 6.8 6
  401.0 12.0 11
  401.1 16.77 16
  401.2 18.24 18
  401.3 15.14 15
  401.4 9.22 9
  401.5 3.67 3
  542.6 1.59 1
  542.7 3.32 3
  542.8 5.96 5
  542.9 8.56 8
  543.0 10.1 10
  543.1 10.43 10
  543.2 10.11 10
  543.3 9.47 9
  543.4 8.19 8
  543.5 5.98 5
  543.6 3.32 3
  560.3 1.45 1
  560.4 3.5 3
  560.5 6.74 6
  560.6 10.29 10
  560.7 14.41 14
  560.8 21.71 21
  560.9 35.13 35
  561.0 54.21 54
  561.1 73.81 73
  561.2 88.21 88
  561.3 96.68 96
  561.4 100.0 99
  561.5 92.43 92
  561.6 67.02 66
  561.7 30.68 30
  561.8 2.99 2
//