MassBank Record: MSBNK-Osaka_Univ-OUF00252
ACCESSION: MSBNK-Osaka_Univ-OUF00252
RECORD_TITLE: DL-Glyceraldehyde; GC-EI-TOF; MS; n TMS; RT:382.059 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$NAME: DL-Glyceraldehyde
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H6O3
CH$EXACT_MASS: 90.03169
CH$SMILES: [H]C([H])(O)C([H])(O)C=O
CH$IUPAC: InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2
CH$LINK: CAS
56-82-6
CH$LINK: CHEBI
5445
CH$LINK: CHEMSPIDER
731
CH$LINK: KEGG
C02154
CH$LINK: PUBCHEM
CID:751
CH$LINK: INCHIKEY
MNQZXJOMYWMBOU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID90861586
AC$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 1195.469
AC$CHROMATOGRAPHY: RETENTION_TIME 382.059 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0udi-1900000000-3fd8dc5205f5abb770ca
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
85 35 35
86 54 54
87 59 59
88 48 48
89 884 884
90 96 96
91 23 23
99 21 21
100 533 533
101 255 255
102 225 225
103 999 999
104 112 112
105 214 214
107 10 10
113 2 2
114 59 59
115 47 47
116 42 42
117 502 502
118 52 52
119 42 42
120 9 9
125 8 8
126 27 27
127 3 3
128 18 18
129 15 15
130 12 12
131 284 284
132 28 28
133 527 527
134 62 62
135 27 27
142 17 17
143 7 7
146 9 9
147 759 759
148 110 110
149 60 60
158 15 15
160 252 252
161 16 16
163 66 66
164 7 7
165 4 4
172 4 4
173 19 19
176 5 5
185 4 4
189 113 113
190 10 10
191 107 107
192 12 12
200 106 106
201 24 24
212 7 7
213 9 9
216 16 16
218 8 8
223 1 1
232 52 52
233 2 2
244 6 6
248 3 3
257 2 2
263 47 47
264 9 9
269 2 2
271 2 2
275 2 2
277 6 6
296 1 1
302 6 6
319 4 4
321 3 3
325 2 2
335 2 2
343 1 1
344 3 3
356 5 5
359 1 1
368 4 4
395 1 1
398 8 8
408 1 1
411 5 5
425 2 2
435 4 4
448 5 5
478 2 2
487 5 5
//