MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011903
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011903
RECORD_TITLE: TRANS-PARA-COUMARIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: TRANS-PARA-COUMARIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
CH$LINK: CAS
7400-08-0
CH$LINK: NIKKAJI
J6.196D
CH$LINK: INCHIKEY
NGSWKAQJJWESNS-ZZXKWVIFSA-N
CH$LINK: COMPTOX
DTXSID30901076
AC$INSTRUMENT: HITACHI M-2500
AC$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$SPLASH: splash10-03xr-5900000000-a364c62c9122c0fbe6de
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
18 1.46 15
27 2.28 23
29 1.53 15
38 3.02 30
39 11.76 118
40 1.17 12
41 1.25 13
45 3.9 39
50 3.94 39
51 6.35 64
52 1.36 14
53 3.96 40
55 2.35 24
59 1.58 16
61 2.33 23
62 6.32 63
63 13.55 136
64 4.81 48
65 18.9 189
66 2.1 21
68 1.7 17
69 1.45 15
74 2.39 24
75 2.75 28
77 6.06 61
78 1.25 13
79 3.28 33
89 11.2 112
90 4.35 44
91 25.04 250
92 2.75 28
94 2.61 26
95 1.46 15
101 1.95 20
107 13.85 139
108 1.71 17
110 1.36 14
117 1.03 10
118 26.44 264
119 26.12 261
120 3.92 39
121 2.16 22
123 2.05 21
135 2.53 25
136 4.86 49
146 3.84 38
147 44.31 443
148 4.32 43
163 25.81 258
164 99.99 999
165 10.04 100
166 1.05 11
//