MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004107
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004107
RECORD_TITLE: CAFFEIC 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$NAME: CAFFEIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.04226
CH$SMILES: C1=CC(=C(C=C1/C=C/C(=O)O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
CH$LINK: INCHIKEY
QAIPRVGONGVQAS-DUXPYHPUSA-N
CH$LINK: PUBCHEM
CID:689043
AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-001i-9800000000-bae43e98e22babcbf5a7
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
16 2 20
18 2.4 24
26 2.6 26
27 11.1 111
28 4.9 49
29 4.7 47
37 1.7 17
38 0.53 5
39 17.9 179
40 2.7 27
41 2.8 28
43 0.36 4
44 45.5 455
44.5 3.5 35
45 4.2 42
50 0.85 9
51 17.8 178
52 7.5 75
53 13.7 137
53.5 0.25 3
54 2.9 29
55 9 90
61 1.7 17
62 0.86 9
63 15.8 158
64 5.1 51
65 3.5 35
66 0.24 2
67 7.5 75
67.5 3.8 38
68 4.2 42
69 0.38 4
74 1.7 17
75 1.9 19
76 1.7 17
77 1.48 15
78 8.3 83
79 8.9 89
80 2 20
81 0.3 3
81.5 2.9 29
87 1.6 16
88 4.8 48
89 3.07 31
90 11.4 114
91 2.1 21
92 1.7 17
93 0.17 2
95 1.5 15
105 3.8 38
106 5.5 55
107 0.8 8
108 1.6 16
109 1.2 12
110 7.2 72
111 0.8 8
117 10.7 107
118 2.3 23
119 2.2 22
123 0.66 7
133 3.5 35
134 31.9 319
135 21.7 217
136 7.35 74
137 7.2 72
138 2 20
139 1.3 13
145 0.72 7
151 1.4 14
152 2 20
162 4.5 45
163 2.94 29
164 3 30
179 15.6 156
180 99.99 999
181 1.07 11
182 1.6 16
//