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MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010376

(ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010376
RECORD_TITLE: (ALPHA,ALPHA,ALPHA-TRIFLUORO-META-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$NAME: (ALPHA,ALPHA,ALPHA-TRIFLUORO-META-TOLYL)ACETIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H7F3O2
CH$EXACT_MASS: 204.03981
CH$SMILES: OC(=O)Cc(c1)cc(cc1)C(F)(F)F
CH$IUPAC: InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
CH$LINK: INCHIKEY BLXXCCIBGGBDHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8059849

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$SPLASH: splash10-0a4i-9600000000-30b67ac8d66c80ba8d08
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  40 2.8 28
  41 9.6 96
  42 8.7 87
  43 4.77 48
  44 9.6 96
  45 13.3 133
  55 16.9 169
  56 1.93 19
  57 24.1 241
  58 19.8 198
  59 6.3 63
  60 2.24 22
  67 4.1 41
  68 4.4 44
  69 14.5 145
  70 1.16 12
  71 18.6 186
  72 3.6 36
  73 8.8 88
  74 0.36 4
  81 5.9 59
  82 5.5 55
  83 6.8 68
  84 0.75 8
  85 12 120
  86 2.4 24
  91 41.7 417
  92 0.42 4
  95 5.3 53
  96 3.6 36
  97 6.3 63
  98 0.36 4
  99 6.3 63
  100 2.4 24
  108 1.7 17
  109 1.2 12
  110 3.4 34
  111 3.6 36
  112 2.3 23
  113 0.27 3
  119 3.6 36
  121 2.9 29
  125 2.3 23
  135 0.29 3
  140 8.2 82
  141 3.6 36
  149 7.2 72
  158 0.22 2
  159 99.99 999
  160 31.3 313
  161 2.7 27
  181 0.31 3
  182 1 10
  185 3.1 31
  186 1.4 14
  204 5.3 53
  205 6.3 63
//

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