MassBank Record: MSBNK-AGILENT-AG000045
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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1103613537
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$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
//