MassBank Record: MSBNK-Keio_Univ-KO003180
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
//
system version 2.2.6-SNAPSHOT