ACCESSION: MSBNK-Eawag-EA013511
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 135
CH$NAME: Metalaxyl
CH$NAME: 2-(N-(2-methoxy-1-oxoethyl)-2,6-dimethylanilino)propanoic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H21NO4
CH$EXACT_MASS: 279.1465
CH$SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
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
57837-19-1
CH$LINK: KEGG
C10947
CH$LINK: PUBCHEM
CID:42856
CH$LINK: INCHIKEY
ZQEIXNIJLIKNTD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
38839
CH$LINK: COMPTOX
DTXSID6024175
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1365
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-03di-0900000000-de907346a6e657727d0b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
105.0698 C8H9+ 1 105.0699 -0.92
107.0856 C8H11+ 1 107.0855 0.68
118.0649 C8H8N+ 1 118.0651 -2.33
119.0856 C9H11+ 1 119.0855 0.45
121.0885 C8H11N+ 1 121.0886 -0.42
130.0651 C9H8N+ 1 130.0651 -0.5
131.0728 C9H9N+ 1 131.073 -1.23
132.0807 C9H10N+ 1 132.0808 -0.5
133.0886 C9H11N+ 1 133.0886 -0.31
134.0964 C9H12N+ 1 134.0964 -0.27
135.1047 C9H13N+ 1 135.1043 3.4
144.0809 C10H10N+ 1 144.0808 0.58
145.0886 C10H11N+ 1 145.0886 -0.21
146.0964 C10H12N+ 1 146.0964 -0.18
147.1041 C10H13N+ 1 147.1043 -1.3
148.112 C10H14N+ 1 148.1121 -0.24
150.0913 C9H12NO+ 1 150.0913 -0.07
158.0966 C11H12N+ 1 158.0964 0.98
160.1121 C11H14N+ 1 160.1121 -0.04
162.1277 C11H16N+ 1 162.1277 -0.28
164.1068 C10H14NO+ 1 164.107 -1.16
165.1147 C10H15NO+ 1 165.1148 -0.4
192.1381 C12H18NO+ 1 192.1383 -1.04
220.1332 C13H18NO2+ 1 220.1332 -0.07
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
105.0698 35982.4 20
107.0856 12755.9 7
118.0649 11044 6
119.0856 19194.9 10
121.0885 27899.5 15
130.0651 19862.4 11
131.0728 25875.7 14
132.0807 113822.9 64
133.0886 193200.4 109
134.0964 340248.5 193
135.1047 8842.7 5
144.0809 13859.5 7
145.0886 164431.3 93
146.0964 172049.3 97
147.1041 9828.8 5
148.112 380993.3 216
150.0913 34802 19
158.0966 8384.9 4
160.1121 1760632.5 999
162.1277 343521.3 194
164.1068 21628 12
165.1147 31911.4 18
192.1381 436980.9 247
220.1332 93247.9 52
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