MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002941
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002941
RECORD_TITLE: ACETHYL VANILLIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: ACETHYL VANILLIN
CH$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$LINK: INCHIKEY
PZSJOBKRSVRODF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4061256
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0udi-4900000000-fc3c3e1357a38b795f2c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
15 8.31 83
39 3.35 34
41 2.83 28
43 46.94 469
50 3.42 34
51 8.81 88
52 5.82 58
53 3.64 36
63 3.12 31
65 4.14 41
77 2.6 26
79 6.17 62
80 2.64 26
81 4.9 49
95 2.65 27
109 7.26 73
123 6.9 69
137 3.96 40
150 4.92 49
151 61.18 612
152 99.99 999
153 9.05 91
194 7.19 72
//