ACCESSION: MSBNK-LCSB-LU064305
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 75; 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 643
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 8544
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8543
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Metalaxyl
CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1471
CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C
CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
CH$LINK: CAS
70630-17-0
CH$LINK: CHEBI
82790
CH$LINK: KEGG
C10947
CH$LINK: PUBCHEM
CID:42586
CH$LINK: INCHIKEY
ZQEIXNIJLIKNTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38839
AC$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 75
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$CHROMATOGRAPHY: RETENTION_TIME 16.409 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34658523.9375
MS$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$SPLASH: splash10-01qa-0900000000-0bd2697172334cd0ef4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.37
56.0495 C3H6N+ 1 56.0495 1.12
59.0492 C3H7O+ 1 59.0491 0.59
77.0387 C6H5+ 1 77.0386 1.45
79.0542 C6H7+ 1 79.0542 0.08
91.0543 C7H7+ 1 91.0542 0.52
93.07 C7H9+ 1 93.0699 1.62
95.0492 C6H7O+ 1 95.0491 0.51
103.0543 C8H7+ 1 103.0542 0.59
104.0623 C8H8+ 1 104.0621 2.82
105.0699 C8H9+ 1 105.0699 0.65
106.0652 C7H8N+ 1 106.0651 1.06
106.0778 C8H10+ 1 106.0777 0.82
107.0856 C8H11+ 1 107.0855 0.35
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.35
117.0574 C8H7N+ 1 117.0573 0.67
117.07 C9H9+ 1 117.0699 0.64
118.0651 C8H8N+ 1 118.0651 -0.02
118.0778 C9H10+ 1 118.0777 1.06
119.073 C8H9N+ 1 119.073 0.59
119.0856 C9H11+ 1 119.0855 0.31
120.0809 C8H10N+ 1 120.0808 0.69
121.0887 C8H11N+ 1 121.0886 0.97
121.1012 C9H13+ 1 121.1012 0.25
122.0963 C8H12N+ 1 122.0964 -1.07
123.0805 C8H11O+ 1 123.0804 0.38
128.0622 C10H8+ 1 128.0621 0.9
129.0699 C10H9+ 1 129.0699 0.09
130.0652 C9H8N+ 1 130.0651 0.95
131.073 C9H9N+ 1 131.073 0.62
131.0854 C10H11+ 1 131.0855 -1.15
132.0809 C9H10N+ 1 132.0808 0.63
133.0887 C9H11N+ 1 133.0886 0.42
133.1008 C10H13+ 1 133.1012 -3.15
134.0965 C9H12N+ 1 134.0964 0.33
135.068 C8H9NO+ 1 135.0679 1.2
135.1044 C9H13N+ 1 135.1043 1.02
143.0732 C10H9N+ 1 143.073 1.53
143.0858 C11H11+ 1 143.0855 1.62
144.0809 C10H10N+ 1 144.0808 0.69
145.0887 C10H11N+ 1 145.0886 0.49
146.0965 C10H12N+ 1 146.0964 0.3
147.1044 C10H13N+ 1 147.1043 1.35
148.1121 C10H14N+ 1 148.1121 0.23
149.0837 C9H11NO+ 1 149.0835 1.02
150.0914 C9H12NO+ 1 150.0913 0.73
158.0966 C11H12N+ 1 158.0964 0.79
159.1041 C11H13N+ 1 159.1043 -0.73
160.1122 C11H14N+ 1 160.1121 0.63
161.0833 C10H11NO+ 1 161.0835 -1.38
161.1201 C11H15N+ 1 161.1199 1.5
162.1278 C11H16N+ 1 162.1277 0.38
164.1071 C10H14NO+ 1 164.107 0.84
192.1385 C12H18NO+ 2 192.1383 0.93
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0386 7417.6 5
56.0495 13600.2 9
59.0492 13394.9 9
77.0387 3900.2 2
79.0542 79301.9 55
91.0543 122752.2 85
93.07 11555.3 8
95.0492 17800.2 12
103.0543 42366.4 29
104.0623 6258.5 4
105.0699 419045.6 293
106.0652 16618.7 11
106.0778 42204.5 29
107.0856 44521.8 31
115.0542 25804.3 18
116.0621 7110.7 4
117.0574 80462.5 56
117.07 42009.1 29
118.0651 128790.6 90
118.0778 16746 11
119.073 29260.4 20
119.0856 107731.3 75
120.0809 65919.6 46
121.0887 63901.2 44
121.1012 10747.3 7
122.0963 4616.2 3
123.0805 21967.6 15
128.0622 37905.9 26
129.0699 5977 4
130.0652 387875.2 271
131.073 164362.9 114
131.0854 27476.8 19
132.0809 903615.7 631
133.0887 342345.2 239
133.1008 31792.7 22
134.0965 838452.2 586
135.068 12631.9 8
135.1044 14358.8 10
143.0732 10683.9 7
143.0858 15499.1 10
144.0809 268690.8 187
145.0887 948652.1 663
146.0965 173605 121
147.1044 36876.8 25
148.1121 599945.2 419
149.0837 14084.6 9
150.0914 74973.3 52
158.0966 25313.4 17
159.1041 12324.5 8
160.1122 1428353.1 999
161.0833 9618 6
161.1201 10621.6 7
162.1278 313412.1 219
164.1071 43200.5 30
192.1385 26590.4 18
//
