ACCESSION: MSBNK-RIKEN_NPDepo-NGA01526
RECORD_TITLE: Lagohirsin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-000i-0319000000-0fce5e4005dfa5e38981
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
  132.4 2.34 2
  132.5 3.5 3
  132.6 4.67 4
  132.7 6.32 6
  132.8 9.24 9
  132.9 12.66 12
  133.0 14.88 14
  133.1 14.63 14
  133.2 12.17 12
  133.3 8.7 8
  133.4 5.18 5
  133.5 2.2 2
  148.6 0.19 0
  148.7 1.41 1
  148.8 4.88 4
  148.9 10.09 10
  149.0 14.9 14
  149.1 16.95 16
  149.2 15.63 15
  149.3 12.29 12
  149.4 8.54 8
  149.5 5.13 5
  149.6 2.46 2
  158.9 2.32 2
  159.0 4.39 4
  159.1 6.8 6
  159.2 8.0 7
  159.3 6.8 6
  159.4 3.87 3
  172.6 2.47 2
  172.7 4.12 4
  172.8 6.69 6
  172.9 8.54 8
  173.0 8.98 8
  173.1 9.53 9
  173.2 11.05 11
  173.3 11.52 11
  173.4 8.84 8
  173.5 4.26 4
  180.5 2.23 2
  180.6 2.86 2
  180.7 5.92 5
  180.8 11.88 11
  180.9 17.97 17
  181.0 21.5 21
  181.1 22.46 22
  181.2 21.81 21
  181.3 18.98 18
  181.4 13.37 13
  181.5 6.69 6
  181.6 1.79 1
  186.5 1.66 1
  186.6 3.18 3
  186.7 6.03 6
  186.8 9.04 9
  186.9 10.63 10
  187.0 10.99 10
  187.1 11.99 11
  187.2 14.25 14
  187.3 15.54 15
  187.4 13.23 13
  187.5 7.77 7
  187.6 2.42 2
  238.6 1.76 1
  238.7 4.13 4
  238.8 6.89 6
  238.9 8.08 8
  239.0 6.91 6
  239.1 5.1 5
  239.2 4.79 4
  239.3 5.7 5
  239.4 5.65 5
  239.5 3.7 3
  258.8 1.26 1
  258.9 2.73 2
  259.0 4.22 4
  259.1 4.8 4
  259.2 4.23 4
  259.3 2.97 2
  276.7 2.06 2
  276.8 3.05 3
  276.9 4.62 4
  277.0 7.86 7
  277.1 12.36 12
  277.2 15.09 15
  277.3 13.07 13
  277.4 7.31 7
  277.5 1.88 1
  298.5 0.12 0
  298.6 1.43 1
  298.7 4.48 4
  298.8 9.3 9
  298.9 15.51 15
  299.0 20.4 20
  299.1 20.58 20
  299.2 16.88 16
  299.3 13.85 13
  299.4 12.98 12
  299.5 10.95 10
  299.6 6.01 6
  299.7 1.15 1
  304.7 2.76 2
  304.8 4.08 4
  304.9 6.86 6
  305.0 10.84 10
  305.1 14.84 14
  305.2 18.01 17
  305.3 19.59 19
  305.4 17.99 17
  305.5 12.42 12
  305.6 5.27 5
  305.7 0.68 0
  316.4 0.97 0
  316.5 3.31 3
  316.6 6.3 6
  316.7 9.43 9
  316.8 14.78 14
  316.9 25.09 25
  317.0 39.68 39
  317.1 54.44 54
  317.2 65.31 65
  317.3 68.93 68
  317.4 61.72 61
  317.5 43.31 43
  317.6 20.63 20
  317.7 3.79 3
  334.3 0.11 0
  334.4 1.81 1
  334.5 5.9 5
  334.6 11.62 11
  334.7 18.5 18
  334.8 28.56 28
  334.9 44.75 44
  335.0 66.55 66
  335.1 87.8 87
  335.2 99.98 99
  335.3 96.97 96
  335.4 77.82 77
  335.5 48.01 47
  335.6 18.62 18
  335.7 0.72 0
  369.5 1.42 1
  369.6 3.5 3
  369.7 6.58 6
  369.8 12.47 12
  369.9 23.28 23
  370.0 38.22 38
  370.1 52.34 52
  370.2 60.82 60
  370.3 63.1 63
  370.4 60.22 60
  370.5 50.65 50
  370.6 33.47 33
  370.7 14.05 14
  370.8 1.26 1
//