ACCESSION: MSBNK-Keio_Univ-KO002388
RECORD_TITLE: 2-Amino-2-methyl-1,3-propanediol; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0a4i-4900000000-ce96dfbacbb9a2e3b5ba
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  13.900 64356.5 4
  30.100 29703.0 2
  40.900 69307.0 4
  41.600 44554.5 3
  46.000 504951.0 29
  50.100 59406.0 3
  54.900 84158.5 5
  55.400 44554.5 3
  57.400 14851.5 1
  60.000 207921.0 12
  70.000 158416.0 9
  71.000 410891.5 23
  74.000 2663369.0 151
  88.300 1539605.5 87
  89.000 2876240.5 163
  106.100 17643582.0 999
//