ACCESSION: MSBNK-RIKEN_NPDepo-NGA00539
RECORD_TITLE: Austricin; 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
COMMENT: SubCategory_DNP: Sesquiterpenoids

CH$NAME: Austricin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C₁₅H₁₈O₄
CH$EXACT_MASS: 262.3083
CH$SMILES: CC1=CC(=O)C2=C(C)C[C@H](O)C3[C@H](C)C(=O)O[C@@H]3C12
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13?,14+/m0/s1
CH$LINK: CAS 10180-88-8
CH$LINK: CHEMSPIDER 89537 5140955
CH$LINK: INCHIKEY YMUOZXZDDBRJEP-GPSNSKMASA-N
CH$LINK: PUBCHEM CID:20105820

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$SPLASH: splash10-03di-0490000000-597e51c5426c380c0228
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  160.8 2.22 2
  160.9 3.69 3
  161.0 4.95 4
  161.1 5.55 5
  161.2 5.39 5
  161.3 4.53 4
  161.4 3.12 3
  170.5 2.12 2
  170.6 3.7 3
  170.7 6.59 6
  170.8 10.65 10
  170.9 14.77 14
  171.0 17.57 17
  171.1 18.56 18
  171.2 18.05 18
  171.3 16.01 15
  171.4 12.17 12
  171.5 7.29 7
  171.8 3.48 3
  171.9 5.48 5
  172.0 7.12 7
  172.1 8.0 7
  172.2 8.04 8
  172.3 7.05 7
  172.4 5.03 5
  172.5 2.57 2
  188.7 2.87 2
  188.8 4.57 4
  188.9 6.84 6
  189.0 9.0 8
  189.1 10.38 10
  189.2 10.62 10
  189.3 9.55 9
  189.4 7.11 7
  189.5 3.91 3
  198.5 1.8 1
  198.6 2.82 2
  198.7 4.63 4
  198.8 7.62 7
  198.9 11.44 11
  199.0 14.95 14
  199.1 16.96 16
  199.2 16.84 16
  199.3 14.54 14
  199.4 10.48 10
  199.5 5.65 5
  199.6 1.65 1
  216.7 2.34 2
  216.8 3.97 3
  216.9 6.02 6
  217.0 7.8 7
  217.1 8.76 8
  217.2 8.86 8
  217.3 8.17 8
  217.4 6.58 6
  217.5 4.2 4
  217.6 1.76 1
  262.2 0.75 0
  262.3 2.21 2
  262.4 4.88 4
  262.5 8.36 8
  262.6 13.04 13
  262.7 21.76 21
  262.8 38.03 37
  262.9 60.92 60
  263.0 83.36 83
  263.1 97.46 97
  263.2 100.0 99
  263.3 91.03 90
  263.4 70.97 70
  263.5 43.18 43
  263.6 16.63 16
  263.7 0.95 0
//