ACCESSION: MSBNK-RIKEN_NPDepo-NGA01527
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+Na]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Lagochilin diterpenoids

CH$NAME: Lagohirsin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.475
CH$SMILES: C[C@@H]1CCC2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@@]12CCC1(COC(=O)C1)O2
CH$IUPAC: InChI=1S/C20H32O5/c1-13-4-5-14-17(2,11-21)15(22)6-7-18(14,3)20(13)9-8-19(25-20)10-16(23)24-12-19/h13-15,21-22H,4-12H2,1-3H3/t13-,14?,15+,17+,18+,19?,20-/m1/s1
CH$LINK: INCHIKEY XCEIXRWKIFQZDC-GNQMFGHGSA-N
CH$LINK: PUBCHEM CID:16394485

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+Na]+

PK$SPLASH: splash10-00lr-0936000000-387fc676f50d4017b26b
PK$NUM_PEAK: 270
PK$PEAK: m/z int. rel.int.
  94.7 2.18 2
  94.8 3.72 3
  94.9 5.29 5
  95.0 6.0 5
  95.1 5.31 5
  95.2 3.76 3
  118.8 1.77 1
  118.9 3.34 3
  119.0 4.78 4
  119.1 4.86 4
  119.2 3.66 3
  122.8 1.62 1
  122.9 3.28 3
  123.0 4.72 4
  123.1 4.63 4
  123.2 2.99 2
  132.1 0.48 0
  132.2 1.78 1
  132.3 4.41 4
  132.4 6.78 6
  132.5 7.38 7
  132.6 7.97 7
  132.7 13.37 13
  132.8 25.87 25
  132.9 41.46 41
  133.0 53.15 53
  133.1 55.93 55
  133.2 48.25 48
  133.3 32.45 32
  133.4 15.09 15
  133.5 3.24 3
  140.6 1.04 1
  140.7 2.57 2
  140.8 4.9 4
  140.9 6.82 6
  141.0 7.4 7
  141.1 7.11 7
  141.2 6.74 6
  141.3 5.96 5
  141.4 4.15 4
  148.5 0.5 0
  148.6 1.75 1
  148.7 5.54 5
  148.8 13.46 13
  148.9 23.86 23
  149.0 33.28 33
  149.1 38.58 38
  149.2 39.11 39
  149.3 35.57 35
  149.4 28.02 27
  149.5 17.16 17
  149.6 6.49 6
  149.7 0.57 0
  158.5 2.19 2
  158.6 3.36 3
  158.7 4.63 4
  158.8 6.99 6
  158.9 11.28 11
  159.0 15.33 15
  159.1 15.68 15
  159.2 11.46 11
  159.3 5.59 5
  159.4 1.51 1
  162.8 2.02 2
  162.9 4.06 4
  163.0 5.88 5
  163.1 6.03 6
  163.2 4.6 4
  163.3 2.86 2
  166.8 1.42 1
  166.9 3.04 3
  167.0 5.07 5
  167.1 6.33 6
  167.2 6.18 6
  167.3 4.92 4
  167.4 3.27 3
  172.4 1.36 1
  172.5 2.38 2
  172.6 4.81 4
  172.7 9.16 9
  172.8 14.53 14
  172.9 18.96 18
  173.0 21.21 21
  173.1 21.75 21
  173.2 21.71 21
  173.3 20.92 20
  173.4 17.75 17
  173.5 11.63 11
  173.6 4.83 4
  178.7 0.79 0
  178.8 2.07 2
  178.9 4.88 4
  179.0 7.7 7
  179.1 8.3 8
  179.2 6.06 6
  179.3 2.78 2
  180.1 0.31 0
  180.2 1.72 1
  180.3 6.34 6
  180.4 12.26 12
  180.5 16.53 16
  180.6 21.47 21
  180.7 34.43 34
  180.8 56.59 56
  180.9 78.5 78
  181.0 91.94 91
  181.1 98.47 98
  181.2 99.96 99
  181.3 90.08 89
  181.4 64.2 64
  181.5 31.14 31
  181.6 6.97 6
  181.7 0.03 0
  184.6 1.89 1
  184.7 3.48 3
  184.8 5.14 5
  184.9 5.79 5
  185.0 4.91 4
  186.2 1.75 1
  186.3 4.12 4
  186.4 6.6 6
  186.5 7.82 7
  186.6 7.75 7
  186.7 8.46 8
  186.8 12.48 12
  186.9 19.93 19
  187.0 28.19 28
  187.1 34.62 34
  187.2 37.97 37
  187.3 36.9 36
  187.4 29.78 29
  187.5 17.86 17
  187.6 6.28 6
  187.7 0.78 0
  197.0 3.21 3
  197.1 6.85 6
  197.2 11.46 11
  197.3 13.35 13
  197.4 10.45 10
  197.5 5.03 5
  197.6 1.19 1
  198.8 2.88 2
  198.9 4.56 4
  199.0 6.17 6
  199.1 6.56 6
  199.2 5.58 5
  199.3 3.93 3
  210.9 1.26 1
  211.0 3.47 3
  211.1 6.44 6
  211.2 8.05 8
  211.3 6.91 6
  211.4 4.02 4
  238.4 0.88 0
  238.5 2.56 2
  238.6 5.59 5
  238.7 9.12 9
  238.8 12.75 12
  238.9 17.85 17
  239.0 25.68 25
  239.1 34.17 34
  239.2 38.49 38
  239.3 35.47 35
  239.4 26.34 26
  239.5 15.11 15
  239.6 5.9 5
  239.7 0.92 0
  252.7 2.13 2
  252.8 3.81 3
  252.9 5.18 5
  253.0 5.58 5
  253.1 5.3 5
  253.2 4.93 4
  253.3 4.48 4
  253.4 3.62 3
  274.9 1.63 1
  275.0 3.38 3
  275.1 4.87 4
  275.2 4.75 4
  275.3 3.09 3
  276.4 2.18 2
  276.5 3.55 3
  276.6 4.68 4
  276.7 6.24 6
  276.8 9.09 9
  276.9 14.46 14
  277.0 23.1 23
  277.1 33.04 33
  277.2 38.35 38
  277.3 33.58 33
  277.4 20.41 20
  277.5 7.06 7
  277.6 1.05 1
  280.4 0.99 0
  280.5 2.92 2
  280.6 5.56 5
  280.7 7.18 7
  280.8 7.02 7
  280.9 6.76 6
  281.0 8.22 8
  281.1 10.54 10
  281.2 11.25 11
  281.3 9.63 9
  281.4 7.21 7
  281.5 5.24 5
  281.6 3.54 3
  298.4 1.72 1
  298.5 3.71 3
  298.6 6.39 6
  298.7 9.81 9
  298.8 13.57 13
  298.9 16.44 16
  299.0 18.72 18
  299.1 23.28 23
  299.2 30.88 30
  299.3 36.2 36
  299.4 32.8 32
  299.5 21.26 21
  299.6 8.71 8
  299.7 1.84 1
  304.7 3.05 3
  304.8 7.12 7
  304.9 17.91 17
  305.0 35.61 35
  305.1 53.6 53
  305.2 61.74 61
  305.3 55.9 55
  305.4 41.14 41
  305.5 24.87 24
  305.6 11.25 11
  305.7 2.46 2
  316.3 0.54 0
  316.4 2.24 2
  316.5 5.72 5
  316.6 10.16 10
  316.7 15.87 15
  316.8 24.8 24
  316.9 38.57 38
  317.0 56.67 56
  317.1 76.15 76
  317.2 90.93 90
  317.3 92.31 92
  317.4 75.2 75
  317.5 45.29 45
  317.6 16.68 16
  317.7 2.48 2
  334.5 1.74 1
  334.6 2.99 2
  334.7 7.95 7
  334.8 18.89 18
  334.9 35.17 35
  335.0 51.59 51
  335.1 64.27 64
  335.2 73.36 73
  335.3 79.78 79
  335.4 78.33 78
  335.5 61.35 61
  335.6 32.2 32
  335.7 6.87 6
  335.8 0.0 0
  369.8 2.67 2
  369.9 6.11 6
  370.0 11.5 11
  370.1 15.26 15
  370.2 15.45 15
  370.3 14.05 14
  370.4 13.28 13
  370.5 12.03 12
  370.6 8.38 8
  370.7 3.53 3
//