MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010586
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010586
RECORD_TITLE: BETA-HYDROXY-4-METHOXYBENZENEPROPANENITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA
CH$NAME: BETA-HYDROXY-4-METHOXYBENZENEPROPANENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H11NO2
CH$EXACT_MASS: 177.07898
CH$SMILES: N#CCC(O)c(c1)ccc(OC)c1
CH$IUPAC: InChI=1S/C10H11NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5,10,12H,6H2,1H3
CH$LINK: CAS
51241-27-1
CH$LINK: INCHIKEY
HQMWYPRJRGJPJV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90300581
AC$INSTRUMENT: HITACHI M-80
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: splash10-000i-7900000000-31f318f8e79b16d99037
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
15 4.11 41
18 2.24 22
27 1.5 15
28 5.48 55
29 2.55 26
32 1.31 13
38 1.99 20
39 7.48 75
40 3.93 39
41 4.05 41
43 1.12 11
50 2.93 29
51 5.11 51
52 1.31 13
53 1.43 14
62 1.43 14
63 4.74 47
64 3.3 33
65 6.42 64
66 7.17 72
68 1.06 11
76 1.12 11
77 20.75 208
78 3.3 33
79 2.87 29
89 1.06 11
91 1.44 14
92 3.86 39
93 1.11 11
94 17.07 171
95 1.12 11
107 1.68 17
109 20 200
110 1.25 13
122 1.24 12
135 5.48 55
136 1.37 14
137 99.99 999
138 7.35 74
177 8.91 89
//
system version 2.2.8-SNAPSHOT