ACCESSION: MSBNK-RIKEN_NPDepo-NGA03321
RECORD_TITLE: betulonaldehyde; 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
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$SPLASH: splash10-004i-1910000000-f688c17ca7956c3df29e
PK$NUM_PEAK: 364
PK$PEAK: m/z int. rel.int.
  80.4 1.59 1
  80.5 2.78 2
  80.6 6.12 6
  80.7 11.21 11
  80.8 15.16 15
  80.9 14.83 14
  81.0 10.65 10
  81.1 6.47 6
  81.2 4.77 4
  82.2 2.63 2
  82.3 4.89 4
  82.4 7.75 7
  82.5 9.33 9
  82.6 8.3 8
  94.3 1.08 1
  94.4 2.31 2
  94.5 6.09 6
  94.6 13.05 13
  94.7 22.5 22
  94.8 33.7 33
  94.9 45.47 45
  95.0 54.12 54
  95.1 54.66 54
  95.2 45.51 45
  95.3 30.46 30
  95.4 15.53 15
  95.5 5.26 5
  104.6 2.52 2
  104.7 4.01 4
  104.8 6.4 6
  104.9 9.46 9
  105.0 11.97 11
  105.1 12.13 12
  105.2 9.37 9
  105.3 5.29 5
  106.3 1.89 1
  106.4 4.93 4
  106.5 10.28 10
  106.6 15.76 15
  106.7 18.14 18
  106.8 16.6 16
  106.9 13.7 13
  107.0 12.1 12
  107.1 11.53 11
  107.2 10.0 9
  107.3 6.84 6
  107.4 3.42 3
  108.7 6.0 5
  108.8 6.85 6
  108.9 9.74 9
  109.0 15.09 15
  109.1 21.67 21
  109.2 26.02 25
  109.3 24.3 24
  109.4 16.58 16
  109.5 7.64 7
  109.6 2.25 2
  118.4 2.17 2
  118.5 4.39 4
  118.6 9.11 9
  118.7 15.25 15
  118.8 19.34 19
  118.9 17.96 17
  119.0 11.66 11
  119.1 4.87 4
  120.2 2.7 2
  120.3 4.49 4
  120.4 7.26 7
  120.5 10.57 10
  120.6 13.71 13
  120.7 17.09 17
  120.8 22.36 22
  120.9 30.14 30
  121.0 37.71 37
  121.1 40.55 40
  121.2 36.38 36
  121.3 26.92 26
  121.4 16.01 15
  121.5 7.09 7
  121.6 2.01 2
  122.7 2.67 2
  122.8 4.52 4
  122.9 8.64 8
  123.0 14.58 14
  123.1 18.83 18
  123.2 17.69 17
  123.3 11.84 11
  123.4 5.75 5
  126.2 2.42 2
  126.3 3.91 3
  126.4 5.56 5
  126.5 6.8 6
  126.6 7.88 7
  126.7 9.58 9
  126.8 11.76 11
  126.9 13.01 12
  127.0 12.21 12
  127.1 9.8 9
  127.2 7.11 7
  127.3 4.94 4
  130.2 2.38 2
  130.3 4.09 4
  130.4 6.37 6
  130.5 8.01 8
  130.6 7.96 7
  130.7 6.48 6
  130.8 4.75 4
  132.5 1.01 1
  132.6 3.11 3
  132.7 7.62 7
  132.8 13.31 13
  132.9 17.98 17
  133.0 20.31 20
  133.1 20.13 20
  133.2 17.52 17
  133.3 12.75 12
  133.4 7.2 7
  133.5 2.88 2
  134.5 2.4 2
  134.6 4.99 4
  134.7 10.71 10
  134.8 18.73 18
  134.9 25.69 25
  135.0 29.02 28
  135.1 29.16 29
  135.2 27.26 27
  135.3 22.98 22
  135.4 16.16 16
  135.5 8.88 8
  135.6 3.66 3
  136.5 2.28 2
  136.6 3.77 3
  136.7 6.29 6
  136.8 9.69 9
  136.9 12.74 12
  137.0 13.63 13
  137.1 11.91 11
  137.2 9.38 9
  144.6 2.73 2
  144.7 5.24 5
  144.8 8.54 8
  144.9 11.07 11
  145.0 11.62 11
  145.1 10.38 10
  145.2 8.27 8
  145.3 5.88 5
  145.4 3.5 3
  146.3 2.14 2
  146.4 3.42 3
  146.5 5.49 5
  146.6 7.05 7
  146.7 7.12 7
  146.8 7.15 7
  146.9 9.66 9
  147.0 14.96 14
  147.1 20.47 20
  147.2 22.9 22
  147.3 20.22 20
  147.4 13.17 13
  147.5 5.43 5
  148.4 1.77 1
  148.5 3.29 3
  148.6 7.39 7
  148.7 14.88 14
  148.8 24.33 24
  148.9 31.61 31
  149.0 32.62 32
  149.1 27.05 27
  149.2 18.66 18
  149.3 11.4 11
  149.4 6.66 6
  149.5 3.36 3
  150.6 2.06 2
  150.7 3.7 3
  150.8 6.21 6
  150.9 8.09 8
  151.0 7.64 7
  151.1 5.08 5
  156.8 2.56 2
  156.9 4.09 4
  157.0 5.6 5
  157.1 5.99 5
  157.2 4.83 4
  158.8 3.79 3
  158.9 5.19 5
  159.0 6.99 6
  159.1 8.16 8
  159.2 7.73 7
  159.3 5.72 5
  159.4 3.28 3
  162.6 1.73 1
  162.7 4.07 4
  162.8 8.6 8
  162.9 15.33 15
  163.0 22.63 22
  163.1 26.78 26
  163.2 24.25 24
  163.3 15.83 15
  163.4 6.78 6
  163.5 1.72 1
  172.7 4.18 4
  172.8 6.01 6
  172.9 9.24 9
  173.0 12.35 12
  173.1 13.49 13
  173.2 12.33 12
  173.3 9.99 9
  173.4 7.45 7
  173.5 4.94 4
  174.6 2.94 2
  174.7 5.91 5
  174.8 14.82 14
  174.9 28.02 27
  175.0 38.69 38
  175.1 40.82 40
  175.2 34.49 34
  175.3 23.96 23
  175.4 13.08 13
  175.5 4.81 4
  176.3 5.81 5
  176.4 7.38 7
  176.5 11.47 11
  176.6 18.27 18
  176.7 30.99 30
  176.8 52.61 52
  176.9 76.75 76
  177.0 91.11 91
  177.1 93.94 93
  177.2 95.91 95
  177.3 99.97 99
  177.4 92.89 92
  177.5 65.46 65
  177.6 29.25 29
  177.7 4.6 4
  184.8 2.83 2
  184.9 4.58 4
  185.0 7.11 7
  185.1 9.03 9
  185.2 8.79 8
  185.3 6.31 6
  185.4 3.27 3
  188.4 1.58 1
  188.5 3.86 3
  188.6 8.66 8
  188.7 15.25 15
  188.8 21.54 21
  188.9 25.22 25
  189.0 24.68 24
  189.1 19.97 19
  189.2 13.42 13
  189.3 8.21 8
  189.4 6.17 6
  189.5 4.77 4
  190.8 3.12 3
  190.9 5.56 5
  191.0 8.21 8
  191.1 9.75 9
  191.2 9.53 9
  191.3 7.78 7
  191.4 5.25 5
  191.5 2.9 2
  196.6 2.58 2
  196.7 5.17 5
  196.8 8.93 8
  196.9 12.26 12
  197.0 13.09 13
  197.1 10.71 10
  197.2 6.58 6
  197.3 3.06 3
  198.2 1.99 1
  198.3 4.39 4
  198.4 8.62 8
  198.5 13.11 13
  198.6 15.04 15
  198.7 13.11 13
  200.2 1.58 1
  200.3 2.98 2
  200.4 5.65 5
  200.5 7.86 7
  200.6 7.72 7
  200.7 6.03 6
  200.8 6.03 6
  200.9 9.83 9
  201.0 16.21 16
  201.1 21.75 21
  201.2 23.1 23
  201.3 18.99 18
  201.4 11.44 11
  201.5 4.27 4
  202.6 2.04 2
  202.7 4.38 4
  202.8 10.49 10
  202.9 18.95 18
  203.0 25.3 25
  203.1 25.86 25
  203.2 21.23 21
  203.3 15.26 15
  203.4 10.9 10
  203.5 8.02 8
  203.6 5.29 5
  203.7 2.73 2
  204.5 3.23 3
  204.6 4.57 4
  204.7 6.31 6
  204.8 8.19 8
  204.9 9.65 9
  205.0 10.16 10
  205.1 9.53 9
  205.2 7.82 7
  205.3 5.35 5
  214.7 1.28 1
  214.8 4.17 4
  214.9 12.51 12
  215.0 23.71 23
  215.1 30.1 30
  215.2 26.05 26
  215.3 14.96 14
  215.4 5.35 5
  230.9 2.14 2
  231.0 3.62 3
  231.1 5.94 5
  231.2 7.6 7
  231.3 7.06 7
  231.4 4.55 4
  238.6 2.36 2
  238.7 3.77 3
  238.8 5.54 5
  238.9 6.53 6
  239.0 5.9 5
  239.1 4.09 4
  242.5 2.32 2
  242.6 4.33 4
  242.7 6.14 6
  242.8 6.86 6
  242.9 7.14 7
  243.0 7.92 7
  243.1 9.11 9
  243.2 10.25 10
  243.3 10.88 10
  243.4 10.08 10
  243.5 7.29 7
  243.6 3.72 3
  268.9 1.8 1
  269.0 3.48 3
  269.1 6.66 6
  269.2 9.98 9
  269.3 10.88 10
  269.4 8.33 8
  269.5 4.36 4
  420.8 2.74 2
  420.9 4.9 4
  421.0 7.86 7
  421.1 9.76 9
  421.2 9.23 9
  421.3 6.98 6
  438.6 1.43 1
  438.7 3.26 3
  438.8 6.67 6
  438.9 10.66 10
  439.0 13.35 13
  439.1 13.45 13
  439.2 11.19 11
  439.3 7.84 7
  439.4 4.62 4
//