MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003539
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003539
RECORD_TITLE: MANDELIC ACID; 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$NAME: MANDELIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H8O3
CH$EXACT_MASS: 152.04734
CH$SMILES: OC(=O)C(O)c(c1)cccc1
CH$IUPAC: InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)
CH$LINK: INCHIKEY
IWYDHOAUDWTVEP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6023234
AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-056r-9500000000-47593ebc3aa43ac4c7d5
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
27 5.5 55
28 2.7 27
29 6 60
38 2.1 21
39 6.8 68
45 2.4 24
50 7.5 75
51 1.91 19
52 4.5 45
53 3.7 37
53.5 1 10
62 0.16 2
63 3.4 34
74 1.7 17
75 2 20
76 0.13 1
77 46.8 468
78 7.4 74
79 65.9 659
80 0.43 4
89 2.5 25
90 4.2 42
91 1.9 19
105 0.64 6
106 1.7 17
107 99.99 999
108 8.5 85
109 0.1 1
152 8 80
//