ACCESSION: MSBNK-UFZ-UF402004
RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4020
CH$NAME: Pyrazophos
CH$NAME: 2-Diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20N3O5PS
CH$EXACT_MASS: 373.0861
CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C
CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3
CH$LINK: CAS
13457-18-6
CH$LINK: CHEBI
81942
CH$LINK: KEGG
C18761
CH$LINK: PUBCHEM
CID:26033
CH$LINK: INCHIKEY
JOOMJVFZQRQWKR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24247
CH$LINK: COMPTOX
DTXSID7042352
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 26.552 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 374.0929
MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0072-0096000000-a654777f759274128d12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
148.0502 C7H6N3O+ 2 148.0505 -2.28
170.0162 C4H11O3PS+ 2 170.0161 0.51
176.0455 C8H6N3O2+ 2 176.0455 0.36
177.0533 C8H7N3O2+ 2 177.0533 0.16
183.0224 C7H7N2O2S+ 3 183.0223 0.8
192.0229 C8H6N3OS+ 1 192.0226 1.75
194.0563 C8H8N3O3+ 1 194.056 1.38
205.085 C4H17N2O5S+ 4 205.0853 -1.35
208.0182 C12H5N2P+ 4 208.0185 -1.14
209.0384 C5H12N3O2PS+ 3 209.0382 1
210.0335 C8H8N3O2S+ 3 210.0332 1.67
211.0538 C5H14N3O2PS+ 3 211.0539 -0.27
222.0875 C10H12N3O3+ 1 222.0873 0.82
223.0909 C7H18N3OPS+ 3 223.0903 2.87
236.0493 C10H10N3O2S+ 3 236.0488 1.8
238.0647 C10H12N3O2S+ 3 238.0645 0.8
239.0684 C13H9N3O2+ 2 239.0689 -2.02
254.0601 C10H12N3O3S+ 4 254.0594 2.72
264.0796 C12H14N3O2S+ 2 264.0801 -1.92
266.0963 C12H16N3O2S+ 3 266.0958 1.98
271.9895 C8H7N3O4PS+ 3 271.9889 2.05
290.0003 C8H9N3O5PS+ 2 289.9995 2.6
300.0208 C10H11N3O4PS+ 3 300.0202 1.82
301.0051 C10H10N2O5PS+ 2 301.0043 2.69
318.0314 C10H13N3O5PS+ 2 318.0308 1.78
328.0522 C14H17O5PS+ 2 328.0529 -1.95
346.0625 C12H17N3O5PS+ 1 346.0621 1.07
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
148.0502 7490.2 1
170.0162 23685.6 3
176.0455 66001.2 9
177.0533 29171.7 4
183.0224 102449.3 14
192.0229 94107.1 13
194.0563 398318 56
205.085 107864.5 15
208.0182 9265 1
209.0384 9872.2 1
210.0335 241479.9 34
211.0538 418549 59
222.0875 5189064.5 735
223.0909 60800.5 8
236.0493 233450.2 33
238.0647 4681106 663
239.0684 68773.6 9
254.0601 13443 1
264.0796 8810.2 1
266.0963 172861.9 24
271.9895 16236 2
290.0003 17963.8 2
300.0208 416310.7 59
301.0051 11686.3 1
318.0314 838812.1 118
328.0522 306920.6 43
346.0625 7046766 999
//
