MassBank Record: MSBNK-Keio_Univ-KO002655
ACCESSION: MSBNK-Keio_Univ-KO002655
RECORD_TITLE: Diethanolamine; 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 D033
CH$NAME: Diethanolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H11NO2
CH$EXACT_MASS: 105.07898
CH$SMILES: OCCNCCO
CH$IUPAC: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
CH$LINK: CAS
111-42-2
CH$LINK: CHEBI
28123
CH$LINK: KEGG
C06772
CH$LINK: NIKKAJI
J808G
CH$LINK: PUBCHEM
SID:8992
CH$LINK: INCHIKEY
ZBCBWPMODOFKDW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021932
AC$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$FOCUSED_ION: PRECURSOR_M/Z 106
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0005-9000000000-794a61320b2e8c5a8970
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
27.600 84158.5 16
29.300 34653.5 7
39.200 29703.0 6
41.200 292079.5 56
42.300 861387.0 164
43.200 282178.5 54
44.100 2871290.0 548
45.000 5232678.5 999
45.700 108911.0 21
54.100 69307.0 13
55.000 663367.0 127
57.000 64356.5 12
61.700 29703.0 6
67.900 341584.5 65
70.000 1069308.0 204
71.800 49505.0 9
78.500 69307.0 13
87.900 39604.0 8
95.600 24752.5 5
122.700 19802.0 4
368.600 29703.0 6
//