MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011904
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011904
RECORD_TITLE: TRANS-ORTHO-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$NAME: TRANS-ORTHO-COUMARIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H8O3
CH$EXACT_MASS: 164.04734
CH$SMILES: OC(=O)C=Cc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
CH$LINK: CAS
14755-02-3
CH$LINK: NIKKAJI
J55.415D
CH$LINK: INCHIKEY
PMOWTIHVNWZYFI-AATRIKPKSA-N
CH$LINK: COMPTOX
DTXSID10883240
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$SPLASH: splash10-014i-9800000000-3650ee76a1293cba7523
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
17 1.38 14
18 4.16 42
26 1.16 12
27 2.69 27
28 1.28 13
29 2.08 21
37 1.48 15
38 4.03 40
39 13.16 132
40 1.58 16
41 2.19 22
43 2 20
44 1.13 11
45 5.16 52
50 5.26 53
51 8.61 86
52 2.16 22
53 3.03 30
55 1.44 14
59 1.48 15
61 2.46 25
62 6.53 65
63 16.65 167
64 6.17 62
65 14.59 146
66 1.97 20
73 1.01 10
74 2.92 29
75 4.81 48
76 1.4 14
77 1.58 16
78 1.36 14
79 2.04 20
86 1.36 14
87 1.46 15
89 21.63 216
90 31.36 314
91 30.48 305
92 4.38 44
101 2.53 25
103 3.29 33
107 2.14 21
118 99.99 999
119 13.28 133
120 2.81 28
146 34.5 345
147 7.08 71
164 28.74 287
165 3.11 31
//