ACCESSION: MSBNK-RIKEN_NPDepo-NGA02593
RECORD_TITLE: Lambertianic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: Lambertianic acid
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₀H₂₈O₃
CH$EXACT_MASS: 316.4444
CH$SMILES: C=C1CCC2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCc1ccoc1
CH$IUPAC: InChI=1S/C20H28O3/c1-14-5-8-17-19(2,10-4-11-20(17,3)18(21)22)16(14)7-6-15-9-12-23-13-15/h9,12-13,16-17H,1,4-8,10-11H2,2-3H3,(H,21,22)/t16-,17?,19+,20-/m0/s1
CH$LINK: CAS 1231-75-0 4966-13-6
CH$LINK: CHEMSPIDER 5144356 164211 4573075
CH$LINK: INCHIKEY ZQHJXKYYELWEOK-NGWLPYQTSA-N
CH$LINK: PUBCHEM CID:12309029

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$SPLASH: splash10-014i-0249000000-02bcd7ebc120695b08f8
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  134.6 3.01 3
  134.7 4.23 4
  134.8 5.85 5
  134.9 7.28 7
  135.0 7.99 7
  135.1 7.89 7
  135.2 7.02 7
  135.3 5.44 5
  135.4 3.42 3
  148.5 1.49 1
  148.6 3.43 3
  148.7 6.49 6
  148.8 9.33 9
  148.9 10.48 10
  149.0 10.16 10
  149.1 9.87 9
  149.2 10.07 10
  149.3 9.5 9
  149.4 7.05 7
  149.5 3.49 3
  176.8 2.89 2
  176.9 3.91 3
  177.0 4.84 4
  177.1 5.81 5
  177.2 6.57 6
  177.3 6.52 6
  177.4 5.28 5
  177.5 3.21 3
  222.8 1.44 1
  222.9 3.47 3
  223.0 6.0 5
  223.1 7.36 7
  223.2 6.79 6
  223.3 5.29 5
  223.4 4.03 4
  223.5 2.88 2
  252.7 2.46 2
  252.8 4.51 4
  252.9 6.76 6
  253.0 8.64 8
  253.1 10.21 10
  253.2 11.33 11
  253.3 10.92 10
  253.4 8.12 8
  253.5 3.91 3
  270.5 0.95 0
  270.6 2.27 2
  270.7 4.27 4
  270.8 7.34 7
  270.9 11.17 11
  271.0 14.92 14
  271.1 17.95 17
  271.2 20.05 20
  271.3 20.39 20
  271.4 17.62 17
  271.5 11.71 11
  271.6 5.07 5
  271.7 0.72 0
  298.7 3.12 3
  298.8 4.93 4
  298.9 9.32 9
  299.0 13.9 13
  299.1 16.42 16
  299.2 17.75 17
  299.3 19.13 19
  299.4 18.68 18
  299.5 13.91 13
  299.6 6.44 6
  299.7 0.93 0
  316.3 0.79 0
  316.4 2.84 2
  316.5 6.05 6
  316.6 10.33 10
  316.7 17.94 17
  316.8 32.24 32
  316.9 53.38 53
  317.0 76.11 76
  317.1 93.03 92
  317.2 100.0 99
  317.3 96.8 96
  317.4 83.3 83
  317.5 59.34 59
  317.6 30.12 30
  317.7 6.71 6
  317.8 0.01 0
//