ACCESSION: MSBNK-RIKEN_NPDepo-NGA01528
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-001i-0900000000-c8c18fbe4e7bbcd8ca90
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
  92.6 2.5 2
  92.7 3.92 3
  92.8 5.24 5
  92.9 6.33 6
  93.0 6.84 6
  93.1 6.21 6
  93.2 4.41 4
  93.3 2.29 2
  94.6 1.44 1
  94.7 3.67 3
  94.8 6.47 6
  94.9 8.52 8
  95.0 9.43 9
  95.1 9.82 9
  95.2 9.78 9
  95.3 8.54 8
  95.4 5.95 5
  95.5 3.1 3
  106.5 2.03 2
  106.6 3.54 3
  106.7 4.76 4
  106.8 5.76 5
  106.9 6.89 6
  107.0 7.85 7
  107.1 7.98 7
  107.2 7.16 7
  107.3 5.65 5
  107.4 3.64 3
  108.6 1.43 1
  108.7 3.58 3
  108.8 5.86 5
  108.9 6.51 6
  109.0 5.2 5
  109.1 3.31 3
  118.6 0.92 0
  118.7 3.47 3
  118.8 6.79 6
  118.9 8.97 8
  119.0 9.1 9
  119.1 7.97 7
  119.2 6.72 6
  119.3 5.51 5
  119.4 3.91 3
  119.5 2.04 2
  120.6 2.62 2
  120.7 4.32 4
  120.8 7.12 7
  120.9 9.24 9
  121.0 9.35 9
  121.1 7.84 7
  121.2 5.75 5
  121.3 3.61 3
  130.7 1.15 1
  130.8 2.91 2
  130.9 4.79 4
  131.0 5.37 5
  131.1 4.14 4
  131.2 2.11 2
  132.3 0.66 0
  132.4 2.56 2
  132.5 6.01 6
  132.6 10.93 10
  132.7 17.99 17
  132.8 29.06 29
  132.9 43.28 43
  133.0 55.4 55
  133.1 60.45 60
  133.2 57.66 57
  133.3 47.99 47
  133.4 32.28 32
  133.5 14.47 14
  133.6 2.12 2
  134.4 0.67 0
  134.5 1.9 1
  134.6 4.69 4
  134.7 8.07 8
  134.8 9.93 9
  134.9 9.18 9
  135.0 7.02 7
  135.1 5.26 5
  135.2 4.3 4
  135.3 3.41 3
  136.8 1.13 1
  136.9 2.5 2
  137.0 4.46 4
  137.1 6.16 6
  137.2 6.46 6
  137.3 4.95 4
  137.4 2.53 2
  146.5 1.74 1
  146.6 3.8 3
  146.7 5.67 5
  146.8 6.53 6
  146.9 6.94 6
  147.0 7.9 7
  147.1 8.97 8
  147.2 8.57 8
  147.3 6.15 6
  147.4 3.03 3
  148.5 0.15 0
  148.6 1.26 1
  148.7 4.64 4
  148.8 9.81 9
  148.9 15.19 15
  149.0 19.29 19
  149.1 22.28 22
  149.2 24.68 24
  149.3 24.81 24
  149.4 20.1 20
  149.5 11.38 11
  149.6 3.29 3
  154.8 1.14 1
  154.9 2.5 2
  155.0 4.12 4
  155.1 5.12 5
  155.2 5.0 4
  155.3 4.02 4
  155.4 2.73 2
  158.7 1.58 1
  158.8 3.83 3
  158.9 7.41 7
  159.0 10.68 10
  159.1 11.69 11
  159.2 10.12 10
  159.3 7.3 7
  159.4 4.59 4
  159.5 2.44 2
  162.5 2.37 2
  162.6 3.52 3
  162.7 4.92 4
  162.8 6.54 6
  162.9 8.06 8
  163.0 9.22 9
  163.1 10.11 10
  163.2 10.47 10
  163.3 9.54 9
  163.4 6.97 6
  163.5 3.67 3
  166.8 1.89 1
  166.9 3.55 3
  167.0 5.36 5
  167.1 6.33 6
  167.2 5.64 5
  167.3 3.55 3
  172.6 1.49 1
  172.7 3.88 3
  172.8 7.11 7
  172.9 10.33 10
  173.0 12.61 12
  173.1 13.1 13
  173.2 11.85 11
  173.3 9.92 9
  173.4 8.1 8
  173.5 6.03 6
  173.6 3.48 3
  174.7 1.23 1
  174.8 2.56 2
  174.9 4.02 4
  175.0 4.7 4
  175.1 4.15 4
  178.7 1.35 1
  178.8 2.92 2
  178.9 4.27 4
  179.0 4.27 4
  179.1 2.88 2
  180.0 1.05 1
  180.1 2.52 2
  180.2 4.27 4
  180.3 6.65 6
  180.4 10.75 10
  180.5 16.25 16
  180.6 21.87 21
  180.7 29.41 29
  180.8 43.8 43
  180.9 65.47 65
  181.0 86.2 86
  181.1 97.66 97
  181.2 100.0 99
  181.3 95.74 95
  181.4 81.2 81
  181.5 53.5 53
  181.6 21.73 21
  181.7 1.02 1
  186.6 2.26 2
  186.7 4.11 4
  186.8 6.29 6
  186.9 8.87 8
  187.0 12.17 12
  187.1 15.28 15
  187.2 15.91 15
  187.3 12.79 12
  187.4 7.42 7
  187.5 2.74 2
  196.7 1.42 1
  196.8 2.99 2
  196.9 5.37 5
  197.0 7.7 7
  197.1 9.25 9
  197.2 9.47 9
  197.3 7.87 7
  197.4 4.8 4
  197.5 1.83 1
  198.6 0.65 0
  198.7 1.71 1
  198.8 4.14 4
  198.9 7.03 7
  199.0 9.0 8
  199.1 9.25 9
  199.2 8.01 8
  199.3 5.87 5
  199.4 3.48 3
  238.6 1.91 1
  238.7 3.72 3
  238.8 5.87 5
  238.9 8.16 8
  239.0 10.11 10
  239.1 11.13 11
  239.2 11.25 11
  239.3 10.8 10
  239.4 9.36 9
  239.5 6.31 6
  239.6 2.63 2
  258.9 1.44 1
  259.0 3.18 3
  259.1 5.01 5
  259.2 6.1 6
  259.3 6.04 6
  259.4 4.92 4
  259.5 3.19 3
  276.7 1.54 1
  276.8 3.72 3
  276.9 6.23 6
  277.0 7.61 7
  277.1 7.27 7
  277.2 6.06 6
  277.3 4.81 4
  277.4 3.47 3
  304.8 1.81 1
  304.9 3.2 3
  305.0 5.12 5
  305.1 7.1 7
  305.2 8.75 8
  305.3 9.5 9
  305.4 8.41 8
  305.5 5.38 5
  305.6 2.02 2
  316.7 0.66 0
  316.8 2.58 2
  316.9 5.18 5
  317.0 6.66 6
  317.1 6.07 6
  317.2 4.52 4
  317.3 3.77 3
  317.4 4.06 4
  317.5 4.06 4
  317.6 2.91 2
//