ACCESSION: MSBNK-Waters-WA002727
RECORD_TITLE: Ibuprofen; LC-ESI-Q; MS; NEG; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Ibuprofen
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₈O₂
CH$EXACT_MASS: 206.13068
CH$SMILES: CC(C)Cc(c1)ccc(c1)C(C)C(O)=O
CH$IUPAC: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
CH$LINK: CAS 15687-27-1
CH$LINK: INCHIKEY HEFNNWSXXWATRW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5020732

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 18.650 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 15 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0090000000-64fdfa801cd197f516fd
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  108 12 12
  111 8 8
  130 8 8
  135 8 8
  136 27 27
  161 31 31
  183 8 8
  205 999 999
  206 137 137
  207 16 16
  237 16 16
  251 114 114
  252 35 35
//