MassBank Record: MSBNK-Osaka_Univ-OUF00402
ACCESSION: MSBNK-Osaka_Univ-OUF00402
RECORD_TITLE: O-Phosphoethanolamine; GC-EI-TOF; MS; n TMS; RT:679.123 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$NAME: O-Phosphoethanolamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H8NO4P
CH$EXACT_MASS: 141.01909
CH$SMILES: NCCOP(O)(O)=O
CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
CH$LINK: CAS
1071-23-4
CH$LINK: CHEBI
17553
CH$LINK: CHEMSPIDER
990
CH$LINK: KEGG
C00346
CH$LINK: PUBCHEM
CID:1015
CH$LINK: INCHIKEY
SUHOOTKUPISOBE-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5061453
AC$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 1772.662
AC$CHROMATOGRAPHY: RETENTION_TIME 679.123 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0fki-0910000000-63541b89e6730018e48b
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
85 11 11
86 322 322
87 51 51
88 7 7
89 14 14
98 4 4
99 7 7
100 999 999
101 119 119
102 48 48
103 22 22
105 6 6
113 10 10
114 520 520
115 334 334
116 74 74
117 27 27
119 22 22
121 9 9
130 173 173
131 64 64
132 20 20
133 279 279
134 23 23
135 121 121
137 44 44
147 90 90
151 22 22
154 3 3
156 4 4
158 2 2
159 4 4
162 4 4
165 1 1
167 6 6
172 636 636
173 118 118
174 612 612
175 102 102
176 28 28
179 2 2
181 49 49
183 6 6
187 48 48
188 413 413
189 89 89
190 36 36
191 45 45
193 86 86
194 8 8
195 54 54
205 7 7
206 4 4
207 50 50
208 4 4
210 7 7
211 143 143
212 16 16
225 31 31
226 7 7
227 7 7
231 1 1
275 2 2
283 22 22
284 3 3
285 3 3
293 9 9
298 9 9
299 507 507
300 130 130
301 56 56
310 8 8
314 22 22
315 114 114
316 15 15
317 2 2
319 3 3
326 13 13
328 97 97
329 10 10
330 3 3
339 5 5
353 1 1
363 1 1
372 2 2
373 8 8
380 3 3
381 1 1
390 5 5
395 5 5
399 8 8
414 13 13
416 3 3
445 3 3
450 7 7
472 1 1
476 3 3
483 3 3
//
system version 2.2.8-SNAPSHOT