ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010375
RECORD_TITLE: (ALPHA,ALPHA,ALPHA-TRIFLUORO-ORTHO-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$NAME: (ALPHA,ALPHA,ALPHA-TRIFLUORO-ORTHO-TOLYL)ACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₇F₃O₂
CH$EXACT_MASS: 204.03981
CH$SMILES: OC(=O)Cc(c1)c(ccc1)C(F)(F)F
CH$IUPAC: InChI=1S/C9H7F3O2/c10-9(11,12)7-4-2-1-3-6(7)5-8(13)14/h1-4H,5H2,(H,13,14)
CH$LINK: INCHIKEY TYOCDHCKTWANIR-UHFFFAOYSA-N

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$SPLASH: splash10-052f-5920000000-2e6072a8081a0a209f97
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41 3.8 38
  42 2.7 27
  43 13.9 139
  44 0.41 4
  45 4.1 41
  55 5.1 51
  56 6.3 63
  57 0.92 9
  58 7.3 73
  60 6.6 66
  69 4.7 47
  70 0.43 4
  71 6.3 63
  73 2.5 25
  81 2.1 21
  83 0.35 4
  84 2.5 25
  85 4.1 41
  91 57 570
  92 0.6 6
  95 2.2 22
  97 2.2 22
  109 19 190
  110 0.26 3
  119 4.4 44
  136 3.2 32
  137 7 70
  139 0.25 3
  140 68 680
  141 7.3 73
  157 1.9 19
  159 99.99 999
  160 21.4 214
  161 1.4 14
  204 64.9 649
  205 7.6 76
//