MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000043
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000043
RECORD_TITLE: ORTHO 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$NAME: ORTHO TOLUIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O2
CH$EXACT_MASS: 136.05243
CH$SMILES: OC(=O)c(c1)c(C)ccc1
CH$IUPAC: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: INCHIKEY
ZWLPBLYKEWSWPD-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6026161
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$SPLASH: splash10-00ko-9400000000-3ea21e5a2da3e36feaa4
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
27 4.57 46
29 1.36 14
37 2.17 22
38 5.43 54
39 29.13 291
40 2.61 26
41 4.89 49
43 3.59 36
44 2.72 27
45 9.4 94
50 8.15 82
51 14.46 145
52 2.88 29
53 3.75 38
59 8.15 82
61 2.66 27
62 7.06 71
63 18.64 186
64 4.89 49
65 37.07 371
66 2.5 25
77 11.68 117
79 4.08 41
89 17.93 179
90 75.71 757
91 99.99 999
92 8.8 88
93 1.58 16
105 2.88 29
107 1.09 11
118 84.89 849
119 24.73 247
120 2.06 21
121 5.43 54
135 2.5 25
136 56.3 563
137 4.89 49
138 3.42 34
//