MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP008261
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008261
RECORD_TITLE: ACETYLVANILLIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA
CH$NAME: ACETYLVANILLIN
CH$NAME: 4-ACETYLOXY-3-METHOXYBENZALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H10O4
CH$EXACT_MASS: 194.05791
CH$SMILES: O=Cc(c1)cc(OC)c(OC(C)=O)c1
CH$IUPAC: InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
CH$LINK: CAS
881-68-5
CH$LINK: INCHIKEY
PZSJOBKRSVRODF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4061256
AC$INSTRUMENT: HITACHI M-60
AC$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$SPLASH: splash10-0udi-5900000000-dafb7d592101c808382c
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
15 8.31 83
27 1.53 15
29 1.8 18
38 1.06 11
39 3.35 34
41 2.83 28
42 1.25 13
43 46.94 469
44 0.97 10
50 3.42 34
51 8.81 88
52 5.82 58
53 3.64 36
55 1.17 12
62 1.21 12
63 3.12 31
64 0.81 8
65 4.14 41
67 1.08 11
77 2.6 26
79 6.17 62
80 2.64 26
81 4.9 49
95 2.65 27
108 1.64 16
109 7.26 73
119 1.09 11
123 1.08 11
137 3.96 40
150 4.92 49
151 61.18 612
152 99.99 999
153 9.05 91
194 7.19 72
195 0.73 7
//