ACCESSION: MSBNK-Eawag-EA013512
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-03ea-0900000000-f0e6fbc8971da01db24a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.61
103.0543 C8H7+ 1 103.0542 1.1
105.0698 C8H9+ 1 105.0699 -0.35
107.0854 C8H11+ 1 107.0855 -1.09
117.0576 C8H7N+ 1 117.0573 2.81
118.065 C8H8N+ 1 118.0651 -0.98
119.0731 C8H9N+ 1 119.073 1.67
119.0854 C9H11+ 1 119.0855 -0.73
120.0806 C8H10N+ 1 120.0808 -1.3
121.0886 C8H11N+ 1 121.0886 -0.01
130.065 C9H8N+ 1 130.0651 -0.81
131.0729 C9H9N+ 1 131.073 -0.23
132.0807 C9H10N+ 1 132.0808 -0.42
133.0885 C9H11N+ 1 133.0886 -0.38
134.0964 C9H12N+ 1 134.0964 -0.27
135.1045 C9H13N+ 1 135.1043 1.77
144.0809 C10H10N+ 1 144.0808 0.93
145.0886 C10H11N+ 1 145.0886 -0.14
146.0964 C10H12N+ 1 146.0964 -0.45
147.1047 C10H13N+ 1 147.1043 2.78
148.112 C10H14N+ 1 148.1121 -0.38
150.0912 C9H12NO+ 1 150.0913 -0.67
158.0962 C11H12N+ 1 158.0964 -1.11
159.1048 C11H13N+ 1 159.1043 3.51
160.1121 C11H14N+ 1 160.1121 -0.16
161.1196 C11H15N+ 1 161.1199 -1.74
162.1277 C11H16N+ 1 162.1277 -0.22
164.107 C10H14NO+ 1 164.107 -0.19
192.1381 C12H18NO+ 1 192.1383 -0.89
220.1331 C13H18NO2+ 1 220.1332 -0.61
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0541 23012.6 27
103.0543 8823 10
105.0698 121902.7 143
107.0854 12831 15
117.0576 15391.1 18
118.065 32945.5 38
119.0731 5425 6
119.0854 29362.3 34
120.0806 9343.4 10
121.0886 27450 32
130.065 58283.2 68
131.0729 37077.4 43
132.0807 287644.1 337
133.0885 188047.4 220
134.0964 364107 427
135.1045 5274.2 6
144.0809 42671.1 50
145.0886 313237.1 368
146.0964 89759.5 105
147.1047 11447.2 13
148.112 309435.2 363
150.0912 41006.9 48
158.0962 12684.6 14
159.1048 5100.6 5
160.1121 850303.7 999
161.1196 8867.4 10
162.1277 183867.1 216
164.107 28200.7 33
192.1381 44576.4 52
220.1331 15937.7 18
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