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
//