ACCESSION: MSBNK-AGILENT-AG000044
RECORD_TITLE: Molinate; ESI-QTOF; MS2; CE: 20; [M+H]+
DATE: 2023.02.17
AUTHORS: Rennie E, McEachran A, Agilent Technologies
LICENSE: CC BY

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

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 20

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

PK$SPLASH: splash10-0a6r-9300000000-5f6b07bb6b7faa56fec8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  55.054227 100 999
  69.069877 1.493633 14
  70.065126 6.60809 66
  81.069877 5.501403 54
  83.049141 1.928168 19
  83.085527 32.965973 329
  84.080776 1.817194 18
  98.096426 30.913282 308
  126.09134 59.954509 598
  160.115447 1.674437 16
  188.110361 3.911774 39
//