ACCESSION: MSBNK-RIKEN-PR010147
RECORD_TITLE: Diethanolamine; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Diethanolamine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₁₁NO₂
CH$EXACT_MASS: 105.07898
CH$SMILES: OCCNCCO
CH$IUPAC: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
CH$LINK: CAS 111-42-2
CH$LINK: CHEBI 28123
CH$LINK: KEGG C06772
CH$LINK: NIKKAJI J808G
CH$LINK: PUBCHEM 8992
CH$LINK: INCHIKEY ZBCBWPMODOFKDW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021932

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$CHROMATOGRAPHY: RETENTION_INDEX 1424.8
AC$CHROMATOGRAPHY: RETENTION_TIME 384.685 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C13H35NO2Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 321.19756
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9430000000-79f7d3e25a715793917a
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  60 20 20
  61 24 24
  62 2 2
  63 2 2
  66 10 10
  67 1 1
  68 1 1
  69 1 1
  70 195 195
  71 21 21
  72 29 29
  73 999 999
  74 93 93
  75 90 90
  76 8 8
  77 26 26
  78 2 2
  79 5 5
  83 1 1
  84 4 4
  85 5 5
  86 76 76
  87 18 18
  88 28 28
  89 22 22
  90 2 2
  91 1 1
  92 1 1
  98 3 3
  99 3 3
  100 45 45
  101 45 45
  102 29 29
  103 42 42
  104 5 5
  105 5 5
  112 1 1
  113 1 1
  114 10 10
  115 15 15
  116 18 18
  117 19 19
  118 3 3
  119 12 12
  120 1 1
  121 1 1
  126 1 1
  128 11 11
  129 5 5
  130 187 187
  131 41 41
  132 14 14
  133 50 50
  134 8 8
  135 4 4
  140 1 1
  142 12 12
  143 2 2
  144 25 25
  145 4 4
  146 15 15
  147 99 99
  148 16 16
  149 9 9
  150 1 1
  158 4 4
  159 1 1
  160 2 2
  163 1 1
  172 2 2
  174 6 6
  175 1 1
  188 2 2
  189 1 1
  202 1 1
  216 2 2
  217 1 1
  218 479 479
  219 100 100
  220 44 44
  221 7 7
  222 1 1
  232 1 1
  233 2 2
  306 2 2
  321 1 1
//