ACCESSION: MSBNK-LCSB-LU087854
RECORD_TITLE: 2-Acrylamido-2-methyl-1-propanesulfonic acid; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 878
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1503
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1501
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$LINK: PUBCHEM
CID:65360
CH$LINK: INCHIKEY
XHZPRMZZQOIPDS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
58836
AC$INSTRUMENT: Q Exactive Orbitrap (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 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.996 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 206.0492
MS$FOCUSED_ION: PRECURSOR_M/Z 206.0493
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5453785.254395
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-004r-9500000000-0a89675319966badbd54
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.9702 HO2S- 1 64.9703 -1.64
70.0298 C3H4NO- 1 70.0298 0.09
77.9656 NO2S- 1 77.9655 0.58
79.9573 O3S- 1 79.9574 -0.25
80.9652 HO3S- 1 80.9652 -0.42
94.9808 CH3O3S- 1 94.9808 0.11
96.9601 HO4S- 1 96.9601 0.2
135.0121 C4H7O3S- 1 135.0121 -0.07
140.0717 C7H10NO2- 1 140.0717 -0.11
142.0872 C7H12NO2- 1 142.0874 -1.03
206.0492 C7H12NO4S- 1 206.0493 -0.23
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
64.9702 3410.1 1
70.0298 447207.1 208
77.9656 7172 3
79.9573 2138622.8 999
80.9652 139763.1 65
94.9808 13504.6 6
96.9601 33164.4 15
135.0121 1584040.8 739
140.0717 8468.9 3
142.0872 4715 2
206.0492 112061.4 52
//
