MassBank Record: MSBNK-Osaka_Univ-OUF00257
ACCESSION: MSBNK-Osaka_Univ-OUF00257
RECORD_TITLE: Glycolic acid; GC-EI-TOF; MS; n TMS; RT:298.444 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: Glycolic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H4O3
CH$EXACT_MASS: 76.01604
CH$SMILES: OCC(O)=O
CH$IUPAC: InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
CH$LINK: CAS
79-14-1
CH$LINK: CHEBI
17497 29805
CH$LINK: CHEMSPIDER
737
CH$LINK: COMPTOX
DTXSID0025363
CH$LINK: INCHIKEY
AEMRFAOFKBGASW-UHFFFAOYSA-N
CH$LINK: KEGG
C00160 C03547
CH$LINK: LIPIDMAPS
LMFA01050148
CH$LINK: PUBCHEM
CID:757
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1067.513
AC$CHROMATOGRAPHY: RETENTION_TIME 298.444 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0002-0900000000-ed8b8e4a9e2556ea02e2
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
85 2 2
86 2 2
87 16 16
88 46 46
89 23 23
90 4 4
91 2 2
92 1 1
93 1 1
95 11 11
96 1 1
99 2 2
100 1 1
101 15 15
102 14 14
103 59 59
104 9 9
105 15 15
106 2 2
107 1 1
113 3 3
115 17 17
116 8 8
117 43 43
118 7 7
119 14 14
120 2 2
121 1 1
129 1 1
130 2 2
131 49 49
132 9 9
133 113 113
134 17 17
135 9 9
136 1 1
145 1 1
146 2 2
147 999 999
148 164 164
149 98 98
150 12 12
151 4 4
161 58 58
162 11 11
163 5 5
175 1 1
176 2 2
177 151 151
178 37 37
179 15 15
180 2 2
190 5 5
191 1 1
192 1 1
205 109 109
206 20 20
207 10 10
208 1 1
//
system version 2.2.8-SNAPSHOT