MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011920
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011920
RECORD_TITLE: METHYL 2,4-DIHYDROXY-6-METHYLBENZOATE; 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$NAME: METHYL 2,4-DIHYDROXY-6-METHYLBENZOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10O4
CH$EXACT_MASS: 182.05791
CH$SMILES: COC(=O)c(c(C)1)c(O)cc(O)c1
CH$IUPAC: InChI=1S/C9H10O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h3-4,10-11H,1-2H3
CH$LINK: INCHIKEY
NCCWCZLEACWJIN-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2062901
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$SPLASH: splash10-0udi-3900000000-d351d3a1c60f50c4becb
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
15 1.02 10
27 1.79 18
28 1.06 11
29 1.53 15
38 1.19 12
39 7.51 75
40 1.77 18
41 3.75 38
43 2.14 21
50 2.25 23
51 4.49 45
52 1.76 18
53 6.4 64
55 3.59 36
62 1.15 12
63 2.11 21
64 1.05 11
65 8.17 82
66 11.55 116
67 4.69 47
69 11.92 119
77 3.02 30
79 1.25 13
81 1.11 11
91 1.08 11
93 2.74 27
94 14.24 142
95 2.98 30
109 2.52 25
121 7.6 76
122 54.35 544
123 5.11 51
150 99.99 999
151 42.32 423
152 4.05 41
153 1.05 11
182 52.98 530
183 8.65 87
184 1.74 17
//
system version 2.2.8-SNAPSHOT