ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010377
RECORD_TITLE: (ALPHA,ALPHA,ALPHA-TRIFLUORO-PARA-TOLYL)ACETIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: (ALPHA,ALPHA,ALPHA-TRIFLUORO-PARA-TOLYL)ACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₇F₃O₂
CH$EXACT_MASS: 204.03981
CH$SMILES: OC(=O)Cc(c1)ccc(c1)C(F)(F)F
CH$IUPAC: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
CH$LINK: INCHIKEY HNORVZDAANCHAY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40186514

AC$INSTRUMENT: HITACHI RMU-6M
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0pb9-6940000000-e5a81b3e149bade6862a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43 8.2 82
  44 2.3 23
  45 3.7 37
  55 0.33 3
  56 3.5 35
  57 4.9 49
  58 3.5 35
  60 0.35 4
  69 2.9 29
  70 2.9 29
  71 3.5 35
  83 0.23 2
  85 2 20
  91 48 480
  92 5.5 55
  109 1.02 10
  110 1.3 13
  119 3.5 35
  135 5.7 57
  140 0.3 3
  149 2 20
  158 2 20
  159 99.99 999
  160 3.08 31
  161 2.4 24
  180 3.7 37
  185 3.1 31
  186 0.2 2
  204 58.4 584
  205 6.4 64
//