ACCESSION: MSBNK-RIKEN_NPDepo-NGA02594
RECORD_TITLE: Lambertianic acid; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-014i-1987000000-946f154778ba2ca1a29e
PK$NUM_PEAK: 173
PK$PEAK: m/z int. rel.int.
  80.5 1.48 1
  80.6 3.22 3
  80.7 5.27 5
  80.8 6.76 6
  80.9 7.74 7
  81.0 8.83 8
  81.1 9.74 9
  81.2 9.22 9
  81.3 6.85 6
  81.4 3.79 3
  94.4 1.32 1
  94.5 3.1 3
  94.6 5.68 5
  94.7 8.88 8
  94.8 12.21 12
  94.9 14.8 14
  95.0 15.8 15
  95.1 14.9 14
  95.2 12.19 12
  95.3 8.13 8
  95.4 3.85 3
  120.7 3.69 3
  120.8 4.82 4
  120.9 6.38 6
  121.0 7.8 7
  121.1 7.62 7
  121.2 5.56 5
  121.3 3.15 3
  132.8 1.57 1
  132.9 3.1 3
  133.0 4.3 4
  133.1 4.52 4
  133.2 3.82 3
  133.3 2.72 2
  133.4 1.63 1
  133.5 0.81 0
  133.6 0.36 0
  133.7 0.25 0
  133.8 0.29 0
  133.9 0.32 0
  134.0 0.3 0
  134.1 0.21 0
  134.2 0.12 0
  134.3 0.17 0
  134.4 0.28 0
  134.5 1.48 1
  134.6 5.2 5
  134.7 12.05 12
  134.8 20.66 20
  134.9 27.04 27
  135.0 28.01 27
  135.1 25.03 25
  135.2 22.11 22
  135.3 20.23 20
  135.4 16.61 16
  135.5 9.96 9
  135.6 3.21 3
  136.5 0.99 0
  136.6 2.83 2
  136.7 5.11 5
  136.8 6.62 6
  136.9 6.74 6
  137.0 6.05 6
  137.1 5.65 5
  137.2 5.91 5
  137.3 6.08 6
  137.4 5.2 5
  137.5 3.23 3
  148.4 2.93 2
  148.5 3.99 3
  148.6 5.88 5
  148.7 10.13 10
  148.8 17.54 17
  148.9 26.75 26
  149.0 34.34 34
  149.1 37.5 37
  149.2 36.07 36
  149.3 31.08 31
  149.4 22.72 22
  149.5 12.15 12
  149.6 3.08 3
  162.6 1.66 1
  162.7 4.39 4
  162.8 8.02 8
  162.9 11.14 11
  163.0 12.62 12
  163.1 12.1 12
  163.2 9.92 9
  163.3 7.0 6
  163.4 4.32 4
  163.5 2.29 2
  176.5 1.97 1
  176.6 3.72 3
  176.7 5.83 5
  176.8 9.1 9
  176.9 14.09 14
  177.0 19.68 19
  177.1 23.64 23
  177.2 24.38 24
  177.3 21.72 21
  177.4 16.46 16
  177.5 10.06 10
  177.6 4.33 4
  193.0 1.43 1
  193.1 3.03 3
  193.2 4.6 4
  193.3 4.78 4
  193.4 3.26 3
  222.7 1.32 1
  222.8 3.2 3
  222.9 5.86 5
  223.0 7.97 7
  223.1 8.41 8
  223.2 7.78 7
  223.3 7.43 7
  223.4 7.47 7
  223.5 6.58 6
  223.6 4.22 4
  252.5 1.97 1
  252.6 3.24 3
  252.7 5.7 5
  252.8 9.88 9
  252.9 15.21 15
  253.0 20.49 20
  253.1 25.44 25
  253.2 30.19 30
  253.3 32.89 32
  253.4 30.03 29
  253.5 20.91 20
  253.6 9.8 9
  253.7 2.14 2
  270.4 1.65 1
  270.5 2.86 2
  270.6 4.29 4
  270.7 7.68 7
  270.8 14.53 14
  270.9 25.01 24
  271.0 37.28 37
  271.1 47.27 47
  271.2 50.29 50
  271.3 44.76 44
  271.4 33.62 33
  271.5 21.15 21
  271.6 10.14 10
  271.7 2.66 2
  298.4 1.42 1
  298.5 2.79 2
  298.6 4.37 4
  298.7 6.19 6
  298.8 8.75 8
  298.9 12.69 12
  299.0 18.15 18
  299.1 23.87 23
  299.2 27.34 27
  299.3 26.43 26
  299.4 21.15 21
  299.5 13.49 13
  299.6 6.1 6
  299.7 1.39 1
  316.4 0.94 0
  316.5 3.62 3
  316.6 8.14 8
  316.7 16.1 16
  316.8 31.04 31
  316.9 53.36 53
  317.0 76.77 76
  317.1 93.32 93
  317.2 99.98 99
  317.3 96.61 96
  317.4 81.33 81
  317.5 54.43 54
  317.6 24.47 24
  317.7 3.5 3
//