ACCESSION: MSBNK-EPA-ENTACT_AGILENT000535
RECORD_TITLE: sec-Butylparaben; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: sec-Butylparaben
CH$NAME: DTXSID5044607
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₃
CH$EXACT_MASS: 194.0942943135
CH$SMILES: CC(CC)OC(=O)C1C=CC(O)=CC=1
CH$IUPAC: InChI=1S/C11H14O3/c1-3-8(2)14-11(13)9-4-6-10(12)7-5-9/h4-8,12H,3H2,1-2H3
CH$LINK: CAS 17696-61-6
CH$LINK: INCHIKEY ZUOTXZHOGPQFIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:86607

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$FOCUSED_ION: PRECURSOR_M/Z 193.0870178618
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-87f1bce61cba25d69549
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  41.003288 1.555204 15
  57.034588 2.89262 28
  65.039674 4.77373 47
  71.050238 4.037916 40
  92.026763 100.000001 999
  92.063149 5.066297 50
  92.084278 1.200769 11
  93.034588 72.793279 727
  93.070974 3.297547 32
//