ACCESSION: MSBNK-Keio_Univ-KO003181
RECORD_TITLE: Isopropanolamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9000000000-0d23db552b8eacf8ba6b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  18.400 9901.0 25
  30.200 29703.0 76
  39.100 143564.5 367
  39.800 34653.5 89
  41.200 108911.0 278
  42.300 391089.5 999
  43.100 227723.0 582
  43.900 29703.0 76
//