MassBank Record: MSBNK-AGILENT-AG000045

Molinate; ESI-QTOF; MS2; CE: 40; [M+H]+

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ACCESSION: MSBNK-AGILENT-AG000045
RECORD_TITLE: Molinate; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.02.17
AUTHORS: Rennie E, McEachran A, Agilent Technologies
LICENSE: CC BY

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CH$NAME: Molinate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₇NOS
CH$EXACT_MASS: 187.10308
CH$SMILES: CCSC(=O)N1CCCCCC1
CH$IUPAC: InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
CH$LINK: CAS 2212-67-1
CH$LINK: CHEMSPIDER 15790
CH$LINK: INCHIKEY DEDOPGXGGQYYMW-UHFFFAOYSA-N

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AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

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MS$FOCUSED_ION: PRECURSOR_M/Z 188.1103613537
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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PK$SPLASH: splash10-0a4i-9000000000-8d1d5bc1305cf6aca281
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  53.038577 2.991154 29
  55.054227 100 999
  56.01309 1.055963 10
  56.049476 2.137555 21
  70.065126 3.340122 33
  79.054227 1.022857 10
  81.069877 1.373382 13
  83.085527 1.451336 14
  98.096426 5.816982 58
//