ACCESSION: MSBNK-RIKEN_NPDepo-NGA03097
RECORD_TITLE: testolactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : The sterols, Androstanes

CH$NAME: testolactone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₁₉H₂₄O₃
CH$EXACT_MASS: 300.4013
CH$SMILES: C[C@]12CCC3C(CCC4=CC(=O)C=C[C@@]43C)C1CCC(=O)O2
CH$IUPAC: InChI=1S/C19H24O3/c1-18-9-7-13(20)11-12(18)3-4-14-15(18)8-10-19(2)16(14)5-6-17(21)22-19/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14?,15?,16?,18-,19-/m0/s1
CH$LINK: CAS 968-93-4
CH$LINK: CHEMSPIDER 13172 7972127
CH$LINK: INCHIKEY BPEWUONYVDABNZ-WFZCBACDSA-N
CH$LINK: PUBCHEM CID:44331102

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$SPLASH: splash10-00di-0900000000-54d3130b55f5fc390b9b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  106.8 3.27 3
  106.9 4.62 4
  107.0 5.97 5
  107.1 6.74 6
  107.2 6.62 6
  107.3 5.72 5
  107.4 4.24 4
  107.5 2.46 2
  120.3 0.4 0
  120.4 3.45 3
  120.5 10.91 10
  120.6 22.97 22
  120.7 38.36 38
  120.8 56.37 56
  120.9 75.8 75
  121.0 92.24 92
  121.1 100.0 99
  121.2 97.07 96
  121.3 84.5 84
  121.4 63.13 63
  121.5 36.06 36
  121.6 11.75 11
  121.7 0.05 0
  146.5 1.41 1
  146.6 2.92 2
  146.7 5.44 5
  146.8 8.93 8
  146.9 12.7 12
  147.0 15.54 15
  147.1 16.6 16
  147.2 15.92 15
  147.3 13.9 13
  147.4 10.54 10
  147.5 6.14 6
  147.6 2.02 2
  172.5 0.89 0
  172.6 1.99 1
  172.7 3.79 3
  172.8 6.26 6
  172.9 9.03 9
  173.0 11.34 11
  173.1 12.5 12
  173.2 12.33 12
  173.3 10.94 10
  173.4 8.36 8
  173.5 4.93 4
  173.6 1.71 1
//