MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010314
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010314
RECORD_TITLE: ORTHO-METHOXYBENZOIC 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$NAME: ORTHO-METHOXYBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: COc(c1)c(ccc1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: INCHIKEY
ILUJQPXNXACGAN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3060376
AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0pki-9600000000-fbe367b85c1ed8dc75aa
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
15 22.86 229
26 2.31 23
27 7.78 78
29 8.19 82
30 1.55 16
31 4.17 42
37 5.84 58
38 15.19 152
39 29.11 291
40 1.37 14
45 12.65 127
49 1.95 20
50 20.34 203
51 22.18 222
52 4.71 47
53 9.52 95
55 2.24 22
61 3.75 38
62 9.02 90
63 28.69 287
64 20.71 207
65 21.1 211
66 2.79 28
73 1.55 16
74 8.02 80
75 5.21 52
76 14.32 143
77 57.77 578
78 15.89 159
79 40.08 401
80 3.04 30
81 13.83 138
90 2.64 26
91 1.65 17
92 32.31 323
93 6.59 66
94 2.62 26
104 4.01 40
105 99.99 999
106 13.9 139
107 8.46 85
108 1.16 12
109 2.69 27
119 1.1 11
120 5.22 52
121 4.66 47
122 4 40
123 53.06 531
124 4.22 42
133 9.18 92
134 7.88 79
135 30.87 309
136 3.2 32
152 63.93 639
153 8.24 82
//