MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011112
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011112
RECORD_TITLE: 4-NITROBENZYL ALCOHOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 4-NITROBENZYL ALCOHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO3
CH$EXACT_MASS: 153.04259
CH$SMILES: OCc(c1)ccc(c1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2
CH$LINK: CAS
619-73-8
CH$LINK: INCHIKEY
JKTYGPATCNUWKN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID1052298
AC$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: splash10-0kdi-9300000000-f9a647fc48175bbc8400
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
26 1.36 14
27 6.74 67
29 7 70
30 11.16 112
31 8.99 90
37 2 20
38 3.26 33
39 15.48 155
40 1.68 17
41 5.43 54
46 4.2 42
49 1.05 11
50 17.72 177
51 33.15 332
52 9.26 93
53 9.31 93
55 2.32 23
61 1.93 19
62 5.57 56
63 15.27 153
64 4.02 40
65 4.4 44
66 4.23 42
67 4.33 43
73 1.34 13
74 8 80
75 6.6 66
76 8.41 84
77 99.99 999
78 34.91 349
79 27.27 273
80 1.87 19
86 1.25 13
89 41.94 419
90 5.45 55
91 2.88 29
92 2.6 26
94 6.05 61
95 2.05 21
104 1.52 15
105 11.39 114
106 20.75 208
107 64.53 645
108 18.39 184
109 1.24 12
122 1.25 13
124 6.55 66
125 1.32 13
136 16.51 165
137 4.85 49
152 4.88 49
153 33.44 334
154 4.17 42
//