ACCESSION: MSBNK-LCSB-LU037506
RECORD_TITLE: Pyraclostrobin; LC-ESI-QFT; MS2; CE: 90; 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 375
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9757
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9756
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Pyraclostrobin
CH$NAME: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18ClN3O4
CH$EXACT_MASS: 387.0986
CH$SMILES: CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
CH$IUPAC: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
CH$LINK: CAS
175013-18-0
CH$LINK: CHEBI
78780
CH$LINK: PUBCHEM
CID:6422843
CH$LINK: INCHIKEY
HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4928348
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 18.708 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 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17134726.25
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: splash10-0zn9-2900000000-58424983b19207ccbf67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.56
53.0386 C4H5+ 1 53.0386 0.6
55.0179 C3H3O+ 2 55.0178 1.03
58.0287 C2H4NO+ 1 58.0287 -0.96
63.0229 C5H3+ 1 63.0229 0.26
65.0386 C5H5+ 1 65.0386 -0.07
66.0464 C5H6+ 1 66.0464 -0.25
75.0229 C6H3+ 1 75.0229 -0.15
77.0385 C6H5+ 1 77.0386 -0.49
78.0338 C5H4N+ 1 78.0338 -0.48
78.0464 C6H6+ 1 78.0464 0.17
79.0542 C6H7+ 1 79.0542 0.01
80.0494 C5H6N+ 1 80.0495 -1.11
81.0336 C5H5O+ 2 81.0335 0.8
81.0572 C5H7N+ 1 81.0573 -1.06
81.07 C6H9+ 1 81.0699 1.63
86.9996 C4H4Cl+ 1 86.9996 0.08
89.0386 C7H5+ 1 89.0386 0.12
90.0339 C6H4N+ 1 90.0338 0.51
90.0464 C7H6+ 1 90.0464 0.23
91.0417 C6H5N+ 1 91.0417 0.7
91.0542 C7H7+ 1 91.0542 0.25
92.0257 C6H4O+ 3 92.0257 0.27
92.0495 C6H6N+ 1 92.0495 0.29
93.0336 C6H5O+ 2 93.0335 0.71
93.0575 C6H7N+ 1 93.0573 2.04
93.0699 C7H9+ 1 93.0699 -0.12
94.0414 C6H6O+ 2 94.0413 0.8
95.0492 C6H7O+ 3 95.0491 0.26
96.0444 C5H6NO+ 2 96.0444 -0.32
98.9996 C5H4Cl+ 1 98.9996 0.41
103.0416 C7H5N+ 1 103.0417 -0.53
104.0495 C7H6N+ 1 104.0495 0.17
105.0573 C7H7N+ 1 105.0573 0.28
106.0288 C6H4NO+ 2 106.0287 0.26
106.0651 C7H8N+ 1 106.0651 0.1
107.0492 C7H7O+ 3 107.0491 0.84
107.0728 C7H9N+ 1 107.073 -1.28
108.0444 C6H6NO+ 2 108.0444 -0.09
109.0523 C6H7NO+ 2 109.0522 0.71
109.0649 C7H9O+ 3 109.0648 1.18
110.0601 C6H8NO+ 2 110.06 0.6
110.9996 C6H4Cl+ 1 110.9996 0.23
111.0441 C6H7O2+ 3 111.0441 0.76
116.0495 C8H6N+ 1 116.0495 0.36
117.0573 C8H7N+ 1 117.0573 0.13
118.0652 C8H8N+ 1 118.0651 0.36
119.0366 C7H5NO+ 2 119.0366 0.59
120.0444 C7H6NO+ 2 120.0444 0.3
121.0523 C7H7NO+ 2 121.0522 1.09
121.0648 C8H9O+ 3 121.0648 0.06
122.0601 C7H8NO+ 2 122.06 0.74
123.0679 C7H9NO+ 2 123.0679 0.46
125.0154 C7H6Cl+ 1 125.0153 1.49
128.0495 C9H6N+ 1 128.0495 -0.16
129.0102 C6H6ClO+ 3 129.0102 0.08
129.0447 C8H5N2+ 2 129.0447 -0.35
129.0574 C9H7N+ 1 129.0573 0.45
130.0288 C8H4NO+ 2 130.0287 0.54
130.04 C7H4N3+ 4 130.04 0.52
131.0605 C8H7N2+ 2 131.0604 0.98
132.0444 C8H6NO+ 2 132.0444 0.35
133.0522 C8H7NO+ 2 133.0522 0.14
134.0237 C7H4NO2+ 2 134.0237 0.22
134.06 C8H8NO+ 2 134.06 -0.64
135.0443 C8H7O2+ 3 135.0441 1.58
136.0758 C8H10NO+ 2 136.0757 0.99
137.0472 C7H7NO2+ 2 137.0471 0.17
138.0106 C7H5ClN+ 3 138.0105 0.54
139.0058 C6H4ClN2+ 2 139.0058 0.36
142.0529 C9H6N2+ 2 142.0525 2.29
144.0444 C9H6NO+ 2 144.0444 -0.2
146.0237 C8H4NO2+ 2 146.0237 0.31
146.0602 C9H8NO+ 2 146.06 1.3
148.0394 C8H6NO2+ 2 148.0393 0.76
149.0472 C8H7NO2+ 2 149.0471 0.46
150.0103 C8H5ClN+ 3 150.0105 -1.03
151.0185 C8H6ClN+ 3 151.0183 0.91
151.0629 C8H9NO2+ 2 151.0628 1
161.0471 C9H7NO2+ 3 161.0471 -0.22
162.055 C9H8NO2+ 3 162.055 0.08
163.0627 C9H9NO2+ 3 163.0628 -0.74
204.081 C15H10N+ 3 204.0808 0.88
216.0686 C15H8N2+ 4 216.0682 1.7
218.084 C15H10N2+ 4 218.0838 0.54
219.0916 C15H11N2+ 4 219.0917 -0.27
232.0873 C15H10N3+ 6 232.0869 1.49
243.0794 C16H9N3+ 6 243.0791 1.04
253.0525 C15H10ClN2+ 4 253.0527 -0.71
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
51.0229 5679 4
53.0386 52929.3 38
55.0179 4311.9 3
58.0287 4392.3 3
63.0229 9821.3 7
65.0386 94550.6 69
66.0464 36188.4 26
75.0229 23429.4 17
77.0385 32985.7 24
78.0338 34691.3 25
78.0464 148037.4 108
79.0542 58980.8 43
80.0494 16684.6 12
81.0336 7420.2 5
81.0572 5460.2 4
81.07 2928.6 2
86.9996 6871.7 5
89.0386 33345.4 24
90.0339 8857 6
90.0464 12392.6 9
91.0417 94916.4 69
91.0542 206369.8 151
92.0257 42741.2 31
92.0495 94637.6 69
93.0336 10170.6 7
93.0575 20990.9 15
93.0699 9259.8 6
94.0414 29490.6 21
95.0492 177272.5 130
96.0444 29887.5 21
98.9996 5891.4 4
103.0416 20176.4 14
104.0495 1357772.9 999
105.0573 624545.1 459
106.0288 149751.6 110
106.0651 161009.7 118
107.0492 10491.1 7
107.0728 17188 12
108.0444 50475.3 37
109.0523 15973.1 11
109.0649 7605.2 5
110.0601 26417.4 19
110.9996 6283.2 4
111.0441 18467.6 13
116.0495 22592.1 16
117.0573 44337.2 32
118.0652 88810 65
119.0366 300720.4 221
120.0444 734794.5 540
121.0523 11305.5 8
121.0648 145378.5 106
122.0601 10090.3 7
123.0679 38435.6 28
125.0154 4472.7 3
128.0495 36962.8 27
129.0102 24377.6 17
129.0447 5993.1 4
129.0574 10408.8 7
130.0288 114574.4 84
130.04 38664 28
131.0605 6056.2 4
132.0444 534200.8 393
133.0522 144591.8 106
134.0237 187308.9 137
134.06 54765.2 40
135.0443 5809.8 4
136.0758 17554.2 12
137.0472 24489.6 18
138.0106 9418.4 6
139.0058 38648 28
142.0529 5541.5 4
144.0444 5047.1 3
146.0237 9127.4 6
146.0602 12795.2 9
148.0394 82336.1 60
149.0472 101436.6 74
150.0103 3890.9 2
151.0185 5123.2 3
151.0629 4138.2 3
161.0471 3250.7 2
162.055 198214.5 145
163.0627 28562.4 21
204.081 13919.9 10
216.0686 4919.7 3
218.084 25600.5 18
219.0916 3922.5 2
232.0873 4445.3 3
243.0794 4817.5 3
253.0525 9730.9 7
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