ACCESSION: MSBNK-RIKEN-PR310536
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: Annotation level-1

CH$NAME: Captopril
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C₉H₁₅NO₃S
CH$EXACT_MASS: 217.288
CH$SMILES: CC(CS)C(=O)N1CCCC1C(O)=O
CH$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)
CH$LINK: INCHIKEY FAKRSMQSSFJEIM-UHFFFAOYSA-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 4.05
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 218.08454

PK$SPLASH: splash10-014i-3950000000-94411925f53cab5d6a19
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  70.05436 41.0 33
  70.06576 389.0 309
  70.1871 24.0 19
  71.05896 17.0 13
  71.07095 42.0 33
  75.0259 154.0 122
  75.03368 22.0 17
  76.03093 23.0 18
  103.02022 20.0 16
  116.04572 19.0 15
  116.0713 1259.0 999
  117.07306 18.0 14
  172.06233 15.0 12
  172.07878 348.0 276
  173.07863 29.0 23
  173.08681 37.0 29
  173.48459 17.0 13
  174.07037 28.0 22
  174.07672 20.0 16
  174.09151 20.0 16
  175.07921 21.0 17
  190.02353 52.0 41
  200.07149 77.0 61
  201.07118 19.0 15
  218.08533 1067.0 847
  218.17082 20.0 16
//