ACCESSION: MSBNK-Eawag-EQ381903
RECORD_TITLE: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS); LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3819

CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS)
CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid
CH$NAME: 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₃NO₄S
CH$EXACT_MASS: 207.0565
CH$SMILES: CC(C)(CS(=O)(=O)O)NC(=O)C=C
CH$IUPAC: InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
CH$LINK: CAS 82989-71-7
CH$LINK: CHEBI 166476
CH$LINK: PUBCHEM CID:65360
CH$LINK: INCHIKEY XHZPRMZZQOIPDS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 58836
CH$LINK: COMPTOX DTXSID5027770

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.705 min

MS$FOCUSED_ION: BASE_PEAK 208.0637
MS$FOCUSED_ION: PRECURSOR_M/Z 208.0638
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 38957220
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.4

PK$SPLASH: splash10-0kmi-9200000000-96af0394c3949bf30497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -0.62
  55.0542 C4H7+ 1 55.0542 -0.63
  58.0652 C3H8N+ 1 58.0651 1.56
  72.0443 C3H6NO+ 1 72.0444 -0.71
  72.0807 C4H10N+ 1 72.0808 -1.46
  73.0647 C4H9O+ 1 73.0648 -0.88
  136.0426 C4H10NO2S+ 1 136.0427 -0.47
  154.0532 C4H12NO3S+ 1 154.0532 -0.4
  208.0637 C7H14NO4S+ 1 208.0638 -0.66
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0178 5438959 857
  55.0542 1223369 192
  58.0652 100553.7 15
  72.0443 6339186.5 999
  72.0807 963530.9 151
  73.0647 601686.4 94
  136.0426 135607.1 21
  154.0532 4093831.5 645
  208.0637 50975.3 8
//