ACCESSION: MSBNK-EPA-ENTACT_AGILENT000806
RECORD_TITLE: DL-Goitrin; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: DL-Goitrin
CH$NAME: DTXSID10274235
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₇NOS
CH$EXACT_MASS: 129.024834583
CH$SMILES: C=CC1CNC(=S)O1
CH$IUPAC: InChI=1S/C5H7NOS/c1-2-4-3-6-5(8)7-4/h2,4H,1,3H2,(H,6,8)
CH$LINK: CAS 13190-34-6
CH$LINK: INCHIKEY UZQVYLOFLQICCT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3034683

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

MS$FOCUSED_ION: PRECURSOR_M/Z 128.0175581313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0a4i-9000000000-5974ca04852c6901d2d9
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
57.975693 100.000003 999
71.991343 5.02759 50
//