MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010442
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010442
RECORD_TITLE: TRICHLOROACETIC ACID METHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UOEH
LICENSE: CC BY-NC-SA
CH$NAME: TRICHLOROACETIC ACID METHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H3Cl3O2
CH$EXACT_MASS: 175.91986
CH$SMILES: COC(=O)C(Cl)(Cl)Cl
CH$IUPAC: InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3
CH$LINK: INCHIKEY
VHFUHRXYRYWELT-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0060517
AC$INSTRUMENT: JEOL JMS-DX-303
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0aor-9600000000-2f0ebcd417ccb1fe7efe
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
47 5.71 57
49 2.64 26
59 99.99 999
60 3.53 35
61 1.27 13
63 3.85 39
65 1.28 13
82 11.16 112
84 7.17 72
86 1.33 13
110 1.83 18
112 1.42 14
113 4.46 45
115 2.72 27
117 31.9 319
119 29.64 296
121 10 100
123 1.03 10
141 6.73 67
143 5.95 60
//