ACCESSION: MSBNK-Eawag-EQ381957
RECORD_TITLE: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS); LC-ESI-QFT; MS2; CE: 120%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 10.716 min

MS$FOCUSED_ION: BASE_PEAK 206.0491
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 385628832
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$SPLASH: splash10-004i-9000000000-49e6a411a632d26c0d7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0297 C3H4NO- 1 70.0298 -1.4
  79.9573 O3S- 1 79.9574 -0.45
  80.9652 HO3S- 1 80.9652 0.3
  96.9602 HO4S- 1 96.9601 1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  70.0297 5678243.5 50
  79.9573 112956784 999
  80.9652 2912763.5 25
  96.9602 954342.6 8
//