MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000998
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000998
RECORD_TITLE: PARA-CYANOBENZOIC 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$NAME: PARA-CYANOBENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H5NO2
CH$EXACT_MASS: 147.03203
CH$SMILES: N#Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
CH$LINK: INCHIKEY
ADCUEPOHPCPMCE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041659
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$SPLASH: splash10-0f8a-3900000000-418d21ad5a0f6a34519d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
27 2.2 22
28 4.62 46
37 1.81 18
38 1.98 20
39 2.86 29
45 2.58 26
50 14.45 145
51 12.42 124
52 2.69 27
63 2.03 20
64 1.37 14
65 2.64 26
74 3.57 36
75 17.03 170
76 14.78 148
77 1.15 12
101 1.43 14
102 51.87 519
103 5.16 52
119 3.02 30
120 3.57 36
130 99.99 999
131 8.24 82
147 55.27 553
148 4.4 44
//