ACCESSION: MSBNK-Keio_Univ-KO003180
RECORD_TITLE: Isopropanolamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-e9632a162d1c009dbbef
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  22.500 14851.5 13
  31.100 103960.5 93
  31.800 84158.5 75
  39.100 534654.0 480
  41.200 396040.0 355
  42.200 960397.0 861
  43.200 1113862.5 999
  43.700 34653.5 31
  52.300 89109.0 80
  56.600 79208.0 71
  58.300 44554.5 40
  58.500 14851.5 13
//