ACCESSION: MSBNK-LCSB-LU062302
RECORD_TITLE: Pirimiphos-ethyl; LC-ESI-QFT; MS2; CE: 30; 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 623
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 10202
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10201
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pirimiphos-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₄N₃O₃PS
CH$EXACT_MASS: 333.1276
CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)N(CC)CC
CH$IUPAC: InChI=1S/C13H24N3O3PS/c1-6-16(7-2)13-14-11(5)10-12(15-13)19-20(21,17-8-3)18-9-4/h10H,6-9H2,1-5H3
CH$LINK: CAS 23505-41-1
CH$LINK: CHEBI 82146
CH$LINK: KEGG C19012
CH$LINK: PUBCHEM CID:31957
CH$LINK: INCHIKEY TZBPRYIIJAJUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 29635

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 19.447 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1349
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 87509313.53125
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$SPLASH: splash10-000t-0902000000-5b4fc9dc5f085b22fed2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.9613 H4O3PS+ 1 114.9613 -0.39
  136.0869 C7H10N3+ 4 136.0869 -0.49
  154.0973 C7H12N3O+ 3 154.0975 -1.15
  164.1183 C9H14N3+ 5 164.1182 0.17
  170.0745 C7H12N3S+ 6 170.0746 -0.63
  171.0238 C4H12O3PS+ 5 171.0239 -0.74
  182.1288 C9H16N3O+ 3 182.1288 -0.03
  196.0907 C9H14N3S+ 5 196.0903 2.23
  198.1059 C9H16N3S+ 6 198.1059 -0.37
  210.1605 C11H20N3O+ 4 210.1601 2.18
  226.137 C11H20N3S+ 6 226.1372 -0.98
  260.0617 C9H15N3O2PS+ 4 260.0617 -0.22
  278.0722 C9H17N3O3PS+ 3 278.0723 -0.29
  306.1035 C11H21N3O3PS+ 1 306.1036 -0.14
  334.1348 C13H25N3O3PS+ 1 334.1349 -0.15
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  114.9613 498089.8 10
  136.0869 57544.7 1
  154.0973 106337.4 2
  164.1183 583492 11
  170.0745 415518.6 8
  171.0238 60682.7 1
  182.1288 14664573 297
  196.0907 54484.9 1
  198.1059 49322560 999
  210.1605 107751 2
  226.137 80705.5 1
  260.0617 755307.9 15
  278.0722 1412740.1 28
  306.1035 4792656 97
  334.1348 10664527 216
//