ACCESSION: MSBNK-EPA-ENTACT_AGILENT000648
RECORD_TITLE: Diisopropanolamine; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Diisopropanolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₅NO₂
CH$EXACT_MASS: 133.1102787305
CH$SMILES: CC(O)CNCC(C)O
CH$IUPAC: InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
CH$LINK: CAS 110-97-4
CH$LINK: INCHIKEY LVTYICIALWPMFW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:8086

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 134.1175551822
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0006-9000000000-57127bbcb51318a3e6e1
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  31.017841 7.369187 73
  39.022927 36.003901 359
  39.044056 1.264125 12
  40.030752 1.394849 13
  41.038577 100 999
  41.059706 4.873469 48
  42.033826 17.594154 175
  43.017841 5.180336 51
  43.041651 10.830406 108
  43.054227 8.675777 86
  44.025666 1.024092 10
  47.00018 1.885889 18
  54.033826 13.722302 137
  55.041651 1.579235 15
  56.049476 6.001793 59
  58.065126 6.556208 65
  59.049141 9.404696 93
  68.049476 11.320679 113
  70.065126 2.035628 20
  82.065126 3.001857 29
//