ACCESSION: MSBNK-RIKEN_NPDepo-NGA03100
RECORD_TITLE: testolactone; 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: 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$SPLASH: splash10-0udi-0109000000-c3486ddc47663dc18808
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  120.5 1.71 1
  120.6 2.9 2
  120.7 4.43 4
  120.8 6.44 6
  120.9 8.77 8
  121.0 10.76 10
  121.1 11.76 11
  121.2 11.52 11
  121.3 10.07 10
  121.4 7.52 7
  121.5 4.29 4
  121.6 1.4 1
  146.8 3.01 3
  146.9 4.26 4
  147.0 5.46 5
  147.1 6.05 6
  147.2 5.74 5
  147.3 4.71 4
  147.4 3.3 3
  300.4 0.8 0
  300.5 3.27 3
  300.6 8.05 8
  300.7 16.34 16
  300.8 30.07 30
  300.9 49.86 49
  301.0 72.29 72
  301.1 90.7 90
  301.2 100.0 99
  301.3 98.75 98
  301.4 86.39 86
  301.5 62.92 62
  301.6 33.6 33
  301.7 9.16 9
  301.8 0.0 0
//