MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002421
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002421
RECORD_TITLE: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: (3R,6S)-3-HYDROXY-6-METHYL-7-OCTENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H16O3
CH$EXACT_MASS: 172.10994
CH$SMILES: C=CC([H])(C)CCC([H])(O)CC(O)=O
CH$IUPAC: InChI=1S/C9H16O3/c1-3-7(2)4-5-8(10)6-9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7-,8-/m1/s1
CH$LINK: INCHIKEY
SEQZGKLDVAFWFH-HTQZYQBOSA-N
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 13.5 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-014j-9700000000-aff79dea0f5b4f96d8b6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
43 6.8 68
56 17.1 171
68 17.1 171
69 3.71 37
70 2 20
71 11.4 114
80 2 20
83 1.4 14
84 2 20
86 3.1 31
89 37.1 371
92 0.43 4
94 10.3 103
95 99.99 999
98 5.1 51
99 0.2 2
102 40 400
108 15.7 157
109 2.9 29
111 0.37 4
112 5.1 51
115 94.3 943
122 2.9 29
125 0.43 4
126 2.6 26
136 5.7 57
154 6 60
//
system version 2.2.6-SNAPSHOT