MassBank Record: MSBNK-Keio_Univ-KO003179
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
//
system version 2.2.6-SNAPSHOT