MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000045
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000045
RECORD_TITLE: PARA TOLUIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: PARA TOLUIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.05243
CH$SMILES: Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: INCHIKEY
LPNBBFKOUUSUDB-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:7470
CH$LINK: COMPTOX
DTXSID6021618
AC$INSTRUMENT: HITACHI RMU-7M
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: splash10-00ko-9400000000-cfbfdc2f148970f31c8e
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
27 2.07 21
38 1.94 19
39 13.83 138
41 4.63 46
43 2.9 29
44 1.11 11
45 2.07 21
50 4.29 43
51 6.09 61
62 3.6 36
63 9.75 98
64 2.01 20
65 24.14 241
77 4.29 43
89 6.78 68
90 4.77 48
91 99.99 999
92 15.77 158
119 44.4 444
120 3.39 34
136 50 500
137 4.01 40
//
system version 2.2.6-SNAPSHOT