ACCESSION: MSBNK-RIKEN_NPDepo-NGA03099
RECORD_TITLE: testolactone; 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: 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$SPLASH: splash10-0udi-0916000000-17c7486a06ef1109ea16
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  120.3 1.03 1
  120.4 3.32 3
  120.5 7.62 7
  120.6 14.32 14
  120.7 24.12 24
  120.8 36.95 36
  120.9 50.06 50
  121.0 58.99 58
  121.1 61.48 61
  121.2 58.61 58
  121.3 51.62 51
  121.4 40.05 40
  121.5 24.72 24
  121.6 10.16 10
  121.7 1.46 1
  146.5 1.97 1
  146.6 3.35 3
  146.7 5.72 5
  146.8 9.42 9
  146.9 13.98 13
  147.0 17.98 17
  147.1 20.02 19
  147.2 19.68 19
  147.3 17.12 17
  147.4 12.53 12
  147.5 6.86 6
  147.6 2.02 2
  166.6 1.05 1
  166.7 2.36 2
  166.8 4.25 4
  166.9 6.21 6
  167.0 7.63 7
  167.1 8.32 8
  167.2 8.46 8
  167.3 7.91 7
  167.4 6.23 6
  167.5 3.59 3
  172.5 1.49 1
  172.6 3.37 3
  172.7 6.47 6
  172.8 10.94 10
  172.9 16.2 16
  173.0 20.8 20
  173.1 23.27 23
  173.2 23.15 23
  173.3 20.68 20
  173.4 16.03 16
  173.5 9.76 9
  173.6 3.73 3
  180.6 1.71 1
  180.7 2.84 2
  180.8 4.45 4
  180.9 6.34 6
  181.0 8.01 8
  181.1 9.13 9
  181.2 9.76 9
  181.3 9.81 9
  181.4 8.71 8
  181.5 6.12 6
  181.6 2.87 2
  264.8 2.47 2
  264.9 3.65 3
  265.0 5.39 5
  265.1 7.08 7
  265.2 7.87 7
  265.3 7.42 7
  265.4 5.94 5
  265.5 3.85 3
  282.7 2.0 1
  282.8 3.37 3
  282.9 5.11 5
  283.0 6.96 6
  283.1 8.42 8
  283.2 9.05 9
  283.3 8.55 8
  283.4 6.78 6
  283.5 4.06 4
  300.4 0.98 0
  300.5 3.67 3
  300.6 8.68 8
  300.7 17.3 17
  300.8 31.94 31
  300.9 53.09 53
  301.0 75.92 75
  301.1 92.91 92
  301.2 100.0 99
  301.3 96.91 96
  301.4 82.92 82
  301.5 58.1 58
  301.6 28.97 28
  301.7 6.53 6
  301.8 0.0 0
//