ACCESSION: MSBNK-RIKEN_NPDepo-NGA03098
RECORD_TITLE: testolactone; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-00di-0901000000-757082d4f28c3f9f86ce
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  120.2 0.14 0
  120.3 1.15 1
  120.4 4.69 4
  120.5 11.83 11
  120.6 22.48 22
  120.7 37.08 37
  120.8 56.46 56
  120.9 78.02 77
  121.0 94.43 94
  121.1 100.0 99
  121.2 96.19 96
  121.3 87.01 86
  121.4 71.87 71
  121.5 48.82 48
  121.6 22.71 22
  121.7 3.49 3
  132.7 2.13 2
  132.8 3.16 3
  132.9 4.33 4
  133.0 5.48 5
  133.1 6.19 6
  133.2 6.18 6
  133.3 5.43 5
  133.4 4.08 4
  133.5 2.39 2
  146.4 1.44 1
  146.5 2.58 2
  146.6 4.49 4
  146.7 7.53 7
  146.8 11.94 11
  146.9 17.48 17
  147.0 22.83 22
  147.1 26.09 26
  147.2 26.0 25
  147.3 22.44 22
  147.4 16.12 16
  147.5 8.69 8
  147.6 2.57 2
  158.8 1.75 1
  158.9 2.94 2
  159.0 4.04 4
  159.1 4.65 4
  159.2 4.5 4
  159.3 3.61 3
  159.4 2.24 2
  166.7 1.88 1
  166.8 3.07 3
  166.9 4.37 4
  167.0 5.51 5
  167.1 6.22 6
  167.2 6.34 6
  167.3 5.73 5
  167.4 4.37 4
  167.5 2.54 2
  172.4 0.94 0
  172.5 2.67 2
  172.6 5.19 5
  172.7 8.47 8
  172.8 12.84 12
  172.9 18.35 18
  173.0 23.83 23
  173.1 27.44 27
  173.2 28.36 28
  173.3 26.61 26
  173.4 21.88 21
  173.5 14.25 14
  173.6 5.98 5
  173.7 0.55 0
  180.8 2.87 2
  180.9 4.23 4
  181.0 5.71 5
  181.1 6.83 6
  181.2 7.25 7
  181.3 6.92 6
  181.4 5.82 5
  181.5 3.99 3
  181.6 1.9 1
  224.8 2.99 2
  224.9 4.22 4
  225.0 5.42 5
  225.1 6.39 6
  225.2 6.92 6
  225.3 6.69 6
  225.4 5.37 5
  225.5 3.22 3
  264.8 2.27 2
  264.9 3.43 3
  265.0 4.66 4
  265.1 5.61 5
  265.2 5.98 5
  265.3 5.56 5
  265.4 4.32 4
  265.5 2.56 2
  300.5 1.11 1
  300.6 2.38 2
  300.7 4.39 4
  300.8 7.96 7
  300.9 13.6 13
  301.0 20.15 20
  301.1 25.15 25
  301.2 26.84 26
  301.3 24.98 24
  301.4 20.07 20
  301.5 12.98 12
  301.6 5.7 5
  301.7 0.72 0
//