ACCESSION: MSBNK-RIKEN-PR300908
RECORD_TITLE: Captopril; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Captopril
CH$COMPOUND_CLASS: N-acyl-alpha amino acids
CH$FORMULA: C₉H₁₅NO₃S
CH$EXACT_MASS: 217.288
CH$SMILES: C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
CH$IUPAC: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
CH$LINK: INCHIKEY FAKRSMQSSFJEIM-RQJHMYQMSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.0511
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 218.084541

PK$SPLASH: splash10-014i-3970000000-9f3a661f1b31d90aa743
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.0088 17.0 17
  70.06596 221.0 221
  71.06951 18.0 18
  75.0142 30.0 30
  75.0265 177.0 177
  75.03586 25.0 25
  76.02921 14.0 14
  76.03333 15.0 15
  116.05289 19.0 19
  116.07112 854.0 853
  117.07514 67.0 67
  117.08156 53.0 53
  117.53125 19.0 19
  118.07482 23.0 23
  172.07217 87.0 87
  172.08192 319.0 319
  173.05339 20.0 20
  173.06401 23.0 23
  174.06464 15.0 15
  200.06384 30.0 30
  200.07198 111.0 111
  200.0851 29.0 29
  201.07747 17.0 17
  202.06102 14.0 14
  217.92885 15.0 15
  218.08612 1000.0 999
//