MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004285
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004285
RECORD_TITLE: BENZOIC 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$NAME: BENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6O2
CH$EXACT_MASS: 122.03678
CH$SMILES: OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: CAS
65-85-0
CH$LINK: COMPTOX
DTXSID6020143
CH$LINK: INCHIKEY
WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:243
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$SPLASH: splash10-0adi-9800000000-40f904bf20072c72a08b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
27 3.15 32
37 2.71 27
38 4.12 41
39 6.51 65
44 1.95 20
45 2.17 22
49 2.17 22
50 17.68 177
51 31.02 310
52 5.42 54
53 1.63 16
63 2.17 22
65 4.34 43
66 3.25 33
73 2.17 22
74 7.81 78
75 4.34 43
76 6.51 65
77 86.88 869
78 9.76 98
91 2.71 27
94 3.8 38
104 2.17 22
105 99.99 999
106 9.22 92
120 6.51 65
121 5.42 54
122 68.33 683
123 6.4 64
//