MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003896
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003896
RECORD_TITLE: PIMELIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: PIMELIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O4
CH$EXACT_MASS: 160.07356
CH$SMILES: OC(=O)CCCCCC(O)=O
CH$IUPAC: InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
CH$LINK: COMPTOX
DTXSID5021598
CH$LINK: INCHIKEY
WLJVNTCWHIRURA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:385
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0r7l-9100000000-aeff5d9828ac92b33028
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
15 2 20
18 2.2 22
26 2 20
27 2.4 24
28 12.4 124
29 17.3 173
30 2.5 25
31 0.6 6
32 2.2 22
36 5.9 59
38 3.7 37
39 1.67 17
40 3.5 35
41 38.6 386
42 25.3 253
43 3.38 34
44 3.2 32
45 34.2 342
46 3.1 31
48 0.25 3
51 3 30
53 3.2 32
54 7.6 76
55 99.99 999
56 10.8 108
57 7 70
58 5.3 53
59 1.7 17
60 73.1 731
61 3.7 37
67 5.3 53
68 1.95 20
69 14.3 143
70 6 60
71 6.3 63
72 0.3 3
73 36.2 362
74 4 40
79 2.8 28
81 0.26 3
82 3.5 35
83 76.5 765
84 5.1 51
85 0.28 3
86 15.3 153
87 8 80
95 2 20
96 1.2 12
97 8.4 84
98 3.9 39
99 5 50
100 0.7 7
101 59.6 596
102 4.8 48
113 3.8 38
114 7.15 72
115 5.9 59
116 3.3 33
124 22.3 223
125 0.48 5
133 2.9 29
142 3 30
//