MassBank Record: MSBNK-Keio_Univ-KO004115
ACCESSION: MSBNK-Keio_Univ-KO004115
RECORD_TITLE: Triethanolamine; 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 T022
CH$NAME: Triethanolamine
CH$NAME: Trolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H15NO3
CH$EXACT_MASS: 149.10519
CH$SMILES: OCCN(CCO)CCO
CH$IUPAC: InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
CH$LINK: CAS
102-71-6
CH$LINK: CHEBI
28621
CH$LINK: KEGG
C06771
CH$LINK: NIKKAJI
J805B
CH$LINK: PUBCHEM
SID:8991
CH$LINK: INCHIKEY
GSEJCLTVZPLZKY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9021392
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 150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-9000000000-3099cf0c685e5aa6736f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
41.200 301980.5 28
42.200 1138615.0 104
43.000 301980.5 28
44.100 2648517.5 242
44.900 6287135.0 575
55.100 277228.0 25
56.200 242574.5 22
57.300 113861.5 10
58.100 153465.5 14
59.100 29703.0 3
60.300 49505.0 5
68.200 980199.0 90
69.000 44554.5 4
70.000 10930704.0 999
72.200 178218.0 16
74.200 257426.0 24
77.200 54455.5 5
79.700 19802.0 2
84.300 148515.0 14
86.100 143564.5 13
87.400 34653.5 3
88.100 1163367.5 106
96.000 54455.5 5
102.300 19802.0 2
103.400 19802.0 2
106.000 44554.5 4
106.500 34653.5 3
112.100 14851.5 1
113.900 94059.5 9
131.700 29703.0 3
//