ACCESSION: MSBNK-RIKEN_NPDepo-NGA03322
RECORD_TITLE: betulonaldehyde; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids

CH$NAME: betulonaldehyde
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₃₀H₄₆O₂
CH$EXACT_MASS: 438.6999
CH$SMILES: C=C(C)[C@@H]1CCC2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
CH$IUPAC: InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21?,22?,23?,25?,27-,28+,29+,30?/m0/s1
CH$LINK: CAS 4439-98-9
CH$LINK: INCHIKEY MHAVMNJPXLZEIG-YRBIWMMXSA-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$SPLASH: splash10-004r-0940500000-227f9fe9ada0a40dfae8
PK$NUM_PEAK: 254
PK$PEAK: m/z int. rel.int.
  94.6 4.78 4
  94.7 5.35 5
  94.8 7.07 7
  94.9 11.69 11
  95.0 18.61 18
  95.1 23.4 23
  95.2 21.61 21
  95.3 13.82 13
  95.4 5.35 5
  106.7 3.24 3
  106.8 4.59 4
  106.9 5.98 5
  107.0 6.44 6
  107.1 5.43 5
  107.2 3.55 3
  108.3 2.83 2
  108.4 4.71 4
  108.5 7.34 7
  108.6 10.01 9
  108.7 11.14 11
  108.8 9.79 9
  108.9 7.16 7
  118.6 1.62 1
  118.7 3.17 3
  118.8 5.18 5
  118.9 6.2 6
  119.0 5.3 5
  119.1 3.26 3
  120.4 3.08 3
  120.5 4.66 4
  120.6 6.2 6
  120.7 7.6 7
  120.8 9.42 9
  120.9 11.73 11
  121.0 13.5 13
  121.1 13.47 13
  121.2 11.31 11
  121.3 7.76 7
  121.4 4.21 4
  124.6 2.36 2
  124.7 3.76 3
  124.8 5.18 5
  124.9 5.49 5
  125.0 4.3 4
  134.5 2.09 2
  134.6 3.56 3
  134.7 5.21 5
  134.8 5.89 5
  134.9 5.05 5
  135.0 3.5 3
  135.1 2.69 2
  135.2 3.28 3
  135.3 4.48 4
  135.4 4.86 4
  135.5 3.82 3
  136.4 1.28 1
  136.5 2.71 2
  136.6 5.66 5
  136.7 9.37 9
  136.8 12.34 12
  136.9 13.46 13
  137.0 12.57 12
  137.1 10.26 10
  137.2 7.56 7
  137.3 5.3 5
  137.4 3.66 3
  152.9 1.91 1
  153.0 3.53 3
  153.1 5.44 5
  153.2 6.0 5
  153.3 4.61 4
  160.5 1.65 1
  160.6 2.83 2
  160.7 5.27 5
  160.8 8.01 8
  160.9 9.0 8
  161.0 7.2 7
  161.1 3.97 3
  176.2 0.97 0
  176.3 2.38 2
  176.4 4.61 4
  176.5 9.28 9
  176.6 18.84 18
  176.7 33.9 33
  176.8 52.5 52
  176.9 72.07 71
  177.0 89.79 89
  177.1 100.0 99
  177.2 96.93 96
  177.3 81.2 81
  177.4 59.18 59
  177.5 36.37 36
  177.6 16.21 16
  177.7 3.21 3
  188.4 2.28 2
  188.5 4.66 4
  188.6 7.7 7
  188.7 9.93 9
  188.8 10.45 10
  188.9 10.12 10
  189.0 10.71 10
  189.1 12.84 12
  189.2 15.0 14
  189.3 14.93 14
  189.4 11.76 11
  189.5 6.92 6
  189.6 2.84 2
  190.8 2.08 2
  190.9 4.11 4
  191.0 6.95 6
  191.1 10.11 10
  191.2 13.05 13
  191.3 14.29 14
  191.4 12.2 12
  191.5 7.32 7
  191.6 2.65 2
  198.7 4.24 4
  198.8 5.64 5
  198.9 7.68 7
  199.0 8.98 8
  199.1 8.18 8
  199.2 5.67 5
  199.3 3.13 3
  200.5 1.05 1
  200.6 2.23 2
  200.7 5.96 5
  200.8 12.14 12
  200.9 17.25 17
  201.0 17.53 17
  201.1 13.41 13
  201.2 8.6 8
  201.3 5.56 5
  201.4 3.46 3
  202.3 1.49 1
  202.4 2.92 2
  202.5 5.48 5
  202.6 7.89 7
  202.7 8.87 8
  202.8 9.34 9
  202.9 11.67 11
  203.0 16.2 16
  203.1 19.9 19
  203.2 19.56 19
  203.3 15.15 15
  203.4 9.38 9
  203.5 4.98 4
  203.6 2.4 2
  204.5 3.51 3
  204.6 4.69 4
  204.7 6.04 6
  204.8 8.75 8
  204.9 13.82 13
  205.0 19.28 19
  205.1 20.93 20
  205.2 17.17 17
  205.3 11.01 10
  205.4 6.09 6
  205.5 3.25 3
  214.5 2.01 2
  214.6 4.53 4
  214.7 7.92 7
  214.8 9.96 9
  214.9 9.61 9
  215.0 8.67 8
  215.1 9.2 9
  215.2 10.3 10
  215.3 9.35 9
  215.4 5.96 5
  215.5 2.48 2
  216.6 1.68 1
  216.7 3.0 2
  216.8 5.42 5
  216.9 8.89 8
  217.0 12.34 12
  217.1 14.01 13
  217.2 12.76 12
  217.3 9.08 9
  217.4 4.84 4
  220.7 1.78 1
  220.8 2.55 2
  220.9 6.03 6
  221.0 12.06 12
  221.1 16.94 16
  221.2 16.35 16
  221.3 10.53 10
  221.4 4.16 4
  233.0 4.55 4
  233.1 5.77 5
  233.2 7.91 7
  233.3 9.62 9
  233.4 9.01 9
  233.5 6.04 6
  233.6 2.76 2
  254.8 1.84 1
  254.9 3.49 3
  255.0 5.98 5
  255.1 7.53 7
  255.2 6.63 6
  255.3 3.94 3
  258.6 2.13 2
  258.7 3.67 3
  258.8 5.3 5
  258.9 5.73 5
  259.0 4.53 4
  327.0 2.63 2
  327.1 4.26 4
  327.2 5.85 5
  327.3 6.33 6
  327.4 5.22 5
  327.5 3.2 3
  392.7 2.33 2
  392.8 4.96 4
  392.9 8.74 8
  393.0 12.17 12
  393.1 13.62 13
  393.2 12.34 12
  393.3 8.95 8
  393.4 5.26 5
  410.9 2.89 2
  411.0 4.23 4
  411.1 5.56 5
  411.2 5.96 5
  411.3 5.01 5
  411.4 3.23 3
  420.3 1.57 1
  420.4 3.22 3
  420.5 5.75 5
  420.6 9.29 9
  420.7 14.21 14
  420.8 20.33 20
  420.9 25.85 25
  421.0 29.48 29
  421.1 33.33 33
  421.2 40.5 40
  421.3 48.81 48
  421.4 50.42 50
  421.5 40.25 40
  421.6 22.7 22
  421.7 7.45 7
  421.8 1.93 1
  438.4 1.4 1
  438.5 2.83 2
  438.6 6.12 6
  438.7 11.85 11
  438.8 20.23 20
  438.9 34.37 34
  439.0 55.03 54
  439.1 74.51 74
  439.2 80.01 79
  439.3 67.24 67
  439.4 45.03 44
  439.5 24.65 24
  439.6 10.5 10
  439.7 2.42 2
//