ACCESSION: MSBNK-LCSB-LU062303
RECORD_TITLE: Pirimiphos-ethyl; 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 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 10195
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 10194
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 86493237.51563
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$SPLASH: splash10-0002-0900000000-93259d88af525144e080
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.029 C3H3N2+ 1 67.0291 -1.3
  71.0603 C3H7N2+ 1 71.0604 -0.83
  84.0443 C4H6NO+ 2 84.0444 -0.53
  88.0215 C3H6NS+ 1 88.0215 -1.04
  95.0603 C5H7N2+ 2 95.0604 -0.57
  96.9508 H2O2PS+ 1 96.9508 -0.1
  98.0963 C6H12N+ 3 98.0964 -1.21
  99.0916 C5H11N2+ 2 99.0917 -0.6
  100.0215 C4H6NS+ 2 100.0215 -0.91
  108.0555 C5H6N3+ 2 108.0556 -0.74
  109.0049 C2H6O3P+ 3 109.0049 -0.34
  109.0396 C5H5N2O+ 2 109.0396 -0.08
  109.076 C6H9N2+ 3 109.076 -0.65
  114.9613 H4O3PS+ 1 114.9613 -0.52
  116.0527 C5H10NS+ 2 116.0528 -1.06
  123.0915 C7H11N2+ 4 123.0917 -1.19
  124.9821 C2H6O2PS+ 3 124.9821 0.68
  126.0662 C5H8N3O+ 3 126.0662 -0.02
  127.0324 C5H7N2S+ 4 127.0324 -0.09
  128.9769 CH6O3PS+ 3 128.977 -0.36
  136.0869 C7H10N3+ 4 136.0869 -0.27
  137.0707 C7H9N2O+ 3 137.0709 -2.1
  139.1229 C8H15N2+ 4 139.123 -0.66
  142.0433 C5H8N3S+ 5 142.0433 -0.26
  153.048 C7H9N2S+ 5 153.0481 -0.66
  154.0974 C7H12N3O+ 3 154.0975 -0.56
  157.0794 C7H13N2S+ 4 157.0794 0.12
  164.1182 C9H14N3+ 5 164.1182 -0.11
  168.0587 C7H10N3S+ 7 168.059 -1.49
  170.0746 C7H12N3S+ 6 170.0746 -0.45
  180.1129 C9H14N3O+ 3 180.1131 -1.59
  182.1288 C9H16N3O+ 3 182.1288 -0.19
  196.0905 C9H14N3S+ 6 196.0903 1.14
  198.1058 C9H16N3S+ 6 198.1059 -0.6
  210.1602 C11H20N3O+ 3 210.1601 0.51
  226.1371 C11H20N3S+ 6 226.1372 -0.44
  260.0616 C9H15N3O2PS+ 4 260.0617 -0.34
  278.0723 C9H17N3O3PS+ 3 278.0723 0.15
  306.1035 C11H21N3O3PS+ 1 306.1036 -0.14
  334.135 C13H25N3O3PS+ 1 334.1349 0.49
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.029 191233.4 4
  71.0603 48598.8 1
  84.0443 259763 5
  88.0215 53877.4 1
  95.0603 364926.3 8
  96.9508 343441.9 7
  98.0963 93560.2 2
  99.0916 1162951.2 25
  100.0215 258890 5
  108.0555 1014428.6 22
  109.0049 339717.2 7
  109.0396 59374.3 1
  109.076 98337.5 2
  114.9613 2636466.8 58
  116.0527 295004.5 6
  123.0915 58218.6 1
  124.9821 100771.7 2
  126.0662 65222.5 1
  127.0324 50031.8 1
  128.9769 106619 2
  136.0869 497785.6 11
  137.0707 89477.5 1
  139.1229 281912.4 6
  142.0433 360505.6 8
  153.048 136484.6 3
  154.0974 1732720.6 38
  157.0794 942413.8 20
  164.1182 1862040.9 41
  168.0587 56357 1
  170.0746 6789176.5 151
  180.1129 51953.6 1
  182.1288 13532756 301
  196.0905 337383.5 7
  198.1058 44904380 999
  210.1602 88975.9 1
  226.1371 71998.1 1
  260.0616 498658.8 11
  278.0723 193230 4
  306.1035 109687.4 2
  334.135 81497.2 1
//