ACCESSION: MSBNK-EPA-ENTACT_AGILENT001816
RECORD_TITLE: 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid
CH$NAME: DTXSID4044458
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₈N₂O₄S
CH$EXACT_MASS: 238.0987278082
CH$SMILES: [O-]S(=O)(=O)CCN1CC[NH+](CCO)CC1
CH$IUPAC: InChI=1S/C8H18N2O4S/c11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h11H,1-8H2,(H,12,13,14)
CH$LINK: CAS 7365-45-9
CH$LINK: INCHIKEY JKMHFZQWWAIEOD-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 239.1060042599
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-006w-9100000000-edf2b90e80b941820bb8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  41.038577 6.966287 69
  42.033826 39.098315 390
  43.054227 6.276658 62
  44.049476 26.616748 265
  45.033491 26.536383 265
  54.033826 1.09439 10
  55.041651 1.91514 19
  56.049476 32.840328 328
  57.057301 2.022851 20
  58.065126 8.482219 84
  64.969176 1.370259 13
  68.049476 6.910522 69
  69.057301 1.161965 11
  70.065126 99.999998 999
  70.098831 2.124719 21
  70.110065 1.241381 12
  71.072951 1.928846 19
  72.080776 1.650614 16
  74.06004 3.04765 30
  82.065126 3.435808 34
  83.060375 2.559235 25
  84.06552 3.699568 36
  84.080776 17.725096 177
  85.076025 2.185725 21
  87.091675 1.13305 11
  88.07569 23.599979 235
  96.080776 1.439723 14
  97.076025 35.07229 350
  98.08385 5.664436 56
  99.091675 43.869222 438
  100.07569 9.730826 97
  102.09134 2.287381 22
  108.995391 5.415423 54
  111.091675 2.687658 26
  112.0995 6.691855 66
  113.107325 1.768996 17
  120.011376 2.169112 21
  128.094414 7.190535 71
  129.102239 1.342237 13
  131.11789 5.694384 56
  134.027026 1.121593 11
  152.03759 8.702907 86
  164.03759 1.526083 15
  192.056314 3.243648 32
//