ACCESSION: MSBNK-CASMI_2016-SM839102
RECORD_TITLE: Metalaxyl; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8391
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$EXACT_MASS: 279.14706
CH$SMILES: COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
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$LINK: CHEMSPIDER
38839
CH$LINK: COMPTOX
DTXSID6024175
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.352 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.154
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
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 2.3.1
PK$SPLASH: splash10-022d-0970000000-9799c863c08322bc95a3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0543 C7H7+ 1 91.0542 1.17
105.0699 C8H9+ 1 105.0699 0.48
107.0855 C8H11+ 1 107.0855 0.06
118.0652 C8H8N+ 1 118.0651 0.37
119.0856 C9H11+ 1 119.0855 0.41
120.081 C8H10N+ 1 120.0808 1.96
121.0886 C8H11N+ 1 121.0886 0.25
130.0652 C9H8N+ 1 130.0651 0.64
131.0731 C9H9N+ 1 131.073 0.97
132.0808 C9H10N+ 1 132.0808 0.26
133.0886 C9H11N+ 1 133.0886 0.24
134.0965 C9H12N+ 1 134.0964 0.23
144.0806 C10H10N+ 1 144.0808 -0.93
145.0887 C10H11N+ 1 145.0886 0.39
146.0965 C10H12N+ 1 146.0964 0.24
147.1044 C10H13N+ 1 147.1043 1.1
148.1121 C10H14N+ 1 148.1121 -0.09
150.0914 C9H12NO+ 1 150.0913 0.34
158.0969 C11H12N+ 1 158.0964 2.77
160.1121 C11H14N+ 1 160.1121 0.2
161.0836 C10H11NO+ 1 161.0835 0.66
162.1277 C11H16N+ 1 162.1277 0.06
164.107 C10H14NO+ 1 164.107 0.25
165.1149 C10H15NO+ 1 165.1148 0.55
188.1071 C12H14NO+ 1 188.107 0.5
192.1383 C12H18NO+ 1 192.1383 0.09
208.1332 C12H18NO2+ 1 208.1332 0.09
220.1333 C13H18NO2+ 1 220.1332 0.36
248.1282 C14H18NO3+ 1 248.1281 0.48
252.1597 C14H22NO3+ 1 252.1594 1.11
280.1545 C15H22NO4+ 1 280.1543 0.69
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
91.0543 434457.2 1
105.0699 1922266.2 8
107.0855 288719.2 1
118.0652 927982.1 3
119.0856 1246026.8 5
120.081 257004 1
121.0886 1483674.2 6
130.0652 763768.1 3
131.0731 1333451.4 5
132.0808 5641044 23
133.0886 8785446 36
134.0965 18799118 78
144.0806 959452.4 4
145.0887 12082397 50
146.0965 10209496 42
147.1044 438055.4 1
148.1121 38826884 163
150.0914 1334784.5 5
158.0969 800294.3 3
160.1121 168706096 708
161.0836 802635.8 3
162.1277 25143448 105
164.107 738634.4 3
165.1149 5716314 24
188.1071 1971519.6 8
192.1383 171612640 721
208.1332 1108521.6 4
220.1333 237756912 999
248.1282 103018216 432
252.1597 456660.1 1
280.1545 60932812 256
//
