ACCESSION: MSBNK-Keio_Univ-KO003179
RECORD_TITLE: Isopropanolamine; 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 I011

CH$NAME: Isopropanolamine
CH$NAME: (R)-1-Aminopropan-2-ol
CH$NAME: (R)-1-Amino-2-propanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃H₉NO
CH$EXACT_MASS: 75.06841
CH$SMILES: NC[C@@H](C)O
CH$IUPAC: InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3/t3-/m1/s1
CH$LINK: CAS 2799-16-8
CH$LINK: CHEBI 15675
CH$LINK: KEGG C03194
CH$LINK: NIKKAJI J9.255J
CH$LINK: PUBCHEM SID:6071
CH$LINK: INCHIKEY HXKKHQJGJAFBHI-GSVOUGTGSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 76
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-30315509287cdf445d92
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  30.300 94059.5 34
  31.100 64356.5 23
  39.000 554456.0 202
  41.100 2287131.0 833
  42.200 544555.0 198
  43.100 2742577.0 999
  44.100 74257.5 27
  56.100 64356.5 23
  58.100 1301981.5 474
  59.000 207921.0 76
  70.700 9901.0 4
  75.600 24752.5 9
  129.400 39604.0 14
//