ACCESSION: MSBNK-UFZ-WANA048711C9CFPH
RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Pendimethalin
CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H19N3O4
CH$EXACT_MASS: 281.137556088
CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
CH$LINK: CAS
64719-41-1
CH$LINK: CHEBI
83569
CH$LINK: KEGG
C11019
CH$LINK: PUBCHEM
CID:38479
CH$LINK: INCHIKEY
CHIFOSRWCNZCFN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
35265
CH$LINK: COMPTOX
DTXSID7024245
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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.718 min
MS$FOCUSED_ION: BASE_PEAK 282.1452
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5672277.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-03dl-1970000000-beb826e8b0333cb5454d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.76
66.0339 C4H4N+ 1 66.0338 1.05
67.0419 C4H5N+ 1 67.0417 3.6
68.0494 C4H6N+ 1 68.0495 -1.55
71.0856 C5H11+ 1 71.0855 0.78
78.034 C5H4N+ 1 78.0338 1.64
80.0496 C5H6N+ 1 80.0495 1.94
91.0419 C6H5N+ 1 91.0417 2.58
92.0498 C6H6N+ 1 92.0495 3.78
93.0451 C5H5N2+ 1 93.0447 4.26
96.0446 C5H6NO+ 1 96.0444 2.31
103.0417 C7H5N+ 1 103.0417 0.27
105.0448 C6H5N2+ 1 105.0447 1.08
107.0607 C6H7N2+ 1 107.0604 3.26
108.0446 C6H6NO+ 1 108.0444 2.22
118.0528 C7H6N2+ 1 118.0525 2.36
119.0607 C7H7N2+ 1 119.0604 2.6
121.04 C6H5N2O+ 1 121.0396 2.82
126.0553 C6H8NO2+ 1 126.055 2.67
130.0526 C8H6N2+ 1 130.0525 0.65
131.0477 C7H5N3+ 1 131.0478 -1.07
134.0604 C8H8NO+ 1 134.06 2.5
135.0557 C7H7N2O+ 1 135.0553 3.07
136.0635 C7H8N2O+ 1 136.0631 3.04
147.0556 C8H7N2O+ 1 147.0553 2.45
148.051 C7H6N3O+ 1 148.0505 2.86
148.0635 C8H8N2O+ 1 148.0631 2.74
149.0588 C7H7N3O+ 1 149.0584 2.64
160.0509 C8H6N3O+ 1 160.0505 2.18
164.0584 C8H8N2O2+ 1 164.058 2.05
165.0666 C8H9N2O2+ 1 165.0659 4.26
166.0615 C7H8N3O2+ 1 166.0611 2.13
166.0738 C8H10N2O2+ 1 166.0737 0.92
177.0538 C8H7N3O2+ 2 177.0533 2.9
178.0615 C8H8N3O2+ 1 178.0611 1.95
194.0565 C8H8N3O3+ 2 194.056 2.46
195.0643 C8H9N3O3+ 2 195.0638 2.15
212.067 C8H10N3O4+ 1 212.0666 1.99
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
53.0385 1723.7 6
66.0339 1712 6
67.0419 1007.1 3
68.0494 2460.7 8
71.0856 27486.5 99
78.034 6065.5 21
80.0496 8843 31
91.0419 14413.8 51
92.0498 2752.7 9
93.0451 2495.2 8
96.0446 2528.6 9
103.0417 1442.8 5
105.0448 1807 6
107.0607 3184 11
108.0446 5084.6 18
118.0528 38856 139
119.0607 7142.7 25
121.04 2904.6 10
126.0553 3091.9 11
130.0526 1432.7 5
131.0477 2306.9 8
134.0604 2128.2 7
135.0557 4963.1 17
136.0635 3625.5 13
147.0556 12452.1 44
148.051 1958.3 7
148.0635 16740.5 60
149.0588 14211.7 51
160.0509 2252.5 8
164.0584 6679 24
165.0666 3226 11
166.0615 2966.4 10
166.0738 1464 5
177.0538 9065 32
178.0615 12103.3 43
194.0565 150776.5 543
195.0643 28467.1 102
212.067 277325 999
//
