ACCESSION: MSBNK-EPA-ENTACT_AGILENT000646
RECORD_TITLE: Diisopropanolamine; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-052g-9000000000-ac7cc54a06aea7067e5e
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  31.017841 3.130539 31
  39.022927 3.756298 37
  41.038577 100.000001 999
  41.059706 5.736548 57
  41.083515 1.294484 12
  42.033826 9.668721 96
  42.046402 5.66954 56
  43.054227 22.07477 220
  44.049476 1.586646 15
  44.062052 1.043679 10
  55.054227 3.092849 30
  56.049476 22.203247 221
  57.057301 1.107891 11
  58.065126 24.408391 243
  59.049141 22.170547 221
  62.015101 1.676592 16
  68.049476 2.990824 29
  69.069877 1.323042 13
  70.065126 16.802885 167
  79.054227 3.303644 33
  81.069877 4.660461 46
  98.096426 81.997738 819
  99.104251 5.406412 54
  116.10699 5.365207 53
  134.117555 3.458884 34
//