ACCESSION: MSBNK-Keio_Univ-KO002369
RECORD_TITLE: 2-Amino-2-(hydroxymethyl)-1,3-propanediol; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A194

CH$NAME: 2-Amino-2-(hydroxymethyl)-1,3-propanediol
CH$NAME: Trometamol
CH$NAME: Tromethamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₁₁NO₃
CH$EXACT_MASS: 121.07389
CH$SMILES: OCC(N)(CO)CO
CH$IUPAC: InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2
CH$LINK: CAS 77-86-1
CH$LINK: KEGG C07182
CH$LINK: NIKKAJI J4.214E
CH$LINK: PUBCHEM SID:9391
CH$LINK: INCHIKEY LENZDBCJOHFCAS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2023723

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pi0-7900000000-244b89c0e2e656701b1d
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  30.200 178218.0 27
  41.300 59406.0 9
  44.900 54455.5 8
  56.100 3420795.5 518
  57.000 2361388.5 358
  57.900 29703.0 5
  62.800 99010.0 15
  69.000 1039605.0 158
  72.900 54455.5 8
  73.900 816832.5 124
  77.300 34653.5 5
  78.000 44554.5 7
  86.300 212871.5 32
  87.000 623763.0 95
  89.900 49505.0 8
  91.700 19802.0 3
  94.300 29703.0 5
  95.800 14851.5 2
  104.100 6594066.0 999
  105.200 1301981.5 197
  107.000 133663.5 20
  122.200 3584162.0 543
//