ACCESSION: MSBNK-LCSB-LU133353
RECORD_TITLE: Propetamphos; LC-ESI-QFT; MS2; CE: 45; 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 1333
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4528
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4524
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Propetamphos
CH$NAME: propan-2-yl (E)-3-[ethylamino(methoxy)phosphinothioyl]oxybut-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₀NO₄PS
CH$EXACT_MASS: 281.0851
CH$SMILES: CCNP(=S)(OC)O\C(C)=C\C(=O)OC(C)C
CH$IUPAC: InChI=1S/C10H20NO4PS/c1-6-11-16(17,13-5)15-9(4)7-10(12)14-8(2)3/h7-8H,6H2,1-5H3,(H,11,17)/b9-7+
CH$LINK: CAS 58995-37-2
CH$LINK: CHEBI 38864
CH$LINK: KEGG C18669
CH$LINK: PUBCHEM CID:5372405
CH$LINK: INCHIKEY BZNDWPRGXNILMS-VQHVLOKHSA-N
CH$LINK: CHEMSPIDER 4522681

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.710 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 269.0544
MS$FOCUSED_ION: PRECURSOR_M/Z 280.0778
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 173619.4248047
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$SPLASH: splash10-03di-0900000000-5196f853a08c417fe497
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  94.9364 O2PS- 1 94.9362 1.59
  95.0379 C5H5NO- 1 95.0377 2.18
  110.0611 C6H8NO- 2 110.0611 0.08
  154.0097 C3H9NO2PS- 2 154.0097 0.21
  170.1192 C9H16NO2- 1 170.1187 2.95
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  94.9364 1815.7 28
  95.0379 3722.9 58
  110.0611 64007.8 999
  154.0097 5179.9 80
  170.1192 4115 64
//