MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010943
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010943
RECORD_TITLE: STEARIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, INSTITUTE FOR CHEMICAL REACTION SCIENCE TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: STEARIC ACID
CH$NAME: OCTADECANOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H36O2
CH$EXACT_MASS: 284.27153
CH$SMILES: CCCCCCCCCCCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
CH$LINK: CAS
57-11-4
CH$LINK: INCHIKEY
QIQXTHQIDYTFRH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8021642
AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-06yo-9110000000-6f345827577cdc861aca
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
39 7.04 70
41 52.54 525
42 13.53 135
43 87.17 872
45 5.48 55
54 5.41 54
55 58.73 587
56 16.8 168
57 78.46 785
60 74.28 743
61 27.24 272
67 8.04 80
68 7.41 74
69 39.01 390
70 13.52 135
71 47.61 476
73 91.43 914
74 9.74 97
81 6.55 66
82 7.58 76
83 30.24 302
84 13.94 139
85 33.12 331
87 21.28 213
96 6.85 69
97 25.5 255
98 16.14 161
99 11.52 115
101 9.64 96
111 13.3 133
112 5.85 59
113 7.72 77
115 14.76 148
116 9.31 93
125 7.31 73
127 5.45 55
129 48.4 484
130 6.55 66
143 8.44 84
171 9.4 94
185 24.04 240
199 7.96 80
227 6.24 62
241 22.69 227
284 99.99 999
285 25 250
//