ACCESSION: MSBNK-Keio_Univ-KO002390
RECORD_TITLE: 2-Amino-2-methyl-1,3-propanediol; LC-ESI-QQ; MS2; CE:30 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 A224

CH$NAME: 2-Amino-2-methyl-1,3-propanediol
CH$NAME: 2-Amino-2-methyl-1,3-propandiol
CH$NAME: Aminomethyl propanediol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₁₁NO₂
CH$EXACT_MASS: 105.07898
CH$SMILES: OCC(C)(N)CO
CH$IUPAC: InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
CH$LINK: CAS 115-69-5
CH$LINK: CHEBI 991
CH$LINK: KEGG C11260
CH$LINK: NIKKAJI J35.183K
CH$LINK: PUBCHEM SID:13437
CH$LINK: INCHIKEY UXFQFBNBSPQBJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7059430

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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 106
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-9000000000-73caf7bf545e98886d4f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  36.200 19802.0 69
  38.500 19802.0 69
  41.000 143564.5 500
  42.900 193069.5 672
  44.300 19802.0 69
  45.100 59406.0 207
  45.800 138614.0 482
  58.300 24752.5 86
  58.900 44554.5 155
  60.900 29703.0 103
  65.700 79208.0 276
  68.100 9901.0 34
  69.800 34653.5 121
  70.300 34653.5 121
  71.200 74257.5 258
  71.900 287129.0 999
  73.900 222772.5 775
  76.700 29703.0 103
  78.400 34653.5 121
  88.000 34653.5 121
  135.600 24752.5 86
  228.600 14851.5 52
//