ACCESSION: MSBNK-Eawag-EA013513
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-001i-0900000000-eaafbbda1ffa7d96c621
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 -0.72
91.0542 C7H7+ 1 91.0542 -0.73
103.0542 C8H7+ 1 103.0542 -0.45
105.0698 C8H9+ 1 105.0699 -0.63
106.065 C7H8N+ 1 106.0651 -0.71
106.0776 C8H10+ 1 106.0777 -1.05
107.0855 C8H11+ 1 107.0855 -0.25
115.0542 C9H7+ 1 115.0542 -0.67
117.0572 C8H7N+ 1 117.0573 -0.69
117.0698 C9H9+ 1 117.0699 -0.4
118.065 C8H8N+ 1 118.0651 -0.81
119.0728 C8H9N+ 1 119.073 -1.35
119.0854 C9H11+ 1 119.0855 -1.06
120.0807 C8H10N+ 1 120.0808 -1.05
121.0885 C8H11N+ 1 121.0886 -0.91
128.062 C10H8+ 1 128.0621 -0.17
130.065 C9H8N+ 1 130.0651 -0.66
131.0728 C9H9N+ 1 131.073 -1.07
132.0807 C9H10N+ 1 132.0808 -0.42
133.0885 C9H11N+ 1 133.0886 -0.91
133.101 C10H13+ 1 133.1012 -1.48
134.0963 C9H12N+ 1 134.0964 -0.79
135.0677 C8H9NO+ 1 135.0679 -1.22
135.1039 C9H13N+ 1 135.1043 -2.37
144.0807 C10H10N+ 1 144.0808 -0.8
145.0885 C10H11N+ 1 145.0886 -0.76
146.0963 C10H12N+ 1 146.0964 -0.59
148.112 C10H14N+ 1 148.1121 -0.71
149.0834 C9H11NO+ 1 149.0835 -0.57
150.0912 C9H12NO+ 1 150.0913 -1.14
158.0961 C11H12N+ 1 158.0964 -1.81
160.112 C11H14N+ 1 160.1121 -0.66
161.1197 C11H15N+ 1 161.1199 -1.18
162.1276 C11H16N+ 1 162.1277 -0.96
164.107 C10H14NO+ 1 164.107 0
248.1276 C14H18NO3+ 1 248.1281 -2.14
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
77.0386 6258.3 16
79.0542 27197.7 70
91.0542 46885.7 122
103.0542 12392.8 32
105.0698 190820.2 497
106.065 6854.5 17
106.0776 16715.9 43
107.0855 8282.5 21
115.0542 7054.1 18
117.0572 36508.9 95
117.0698 15285.8 39
118.065 47716.1 124
119.0728 8953.2 23
119.0854 29582.8 77
120.0807 27165.1 70
121.0885 27875 72
128.062 7535.6 19
130.065 145095.9 378
131.0728 33066.6 86
132.0807 383419.2 999
133.0885 99071.1 258
133.101 6773.7 17
134.0963 299682.7 780
135.0677 9185.4 23
135.1039 6060.7 15
144.0807 104477.1 272
145.0885 241681.3 629
146.0963 47507.9 123
148.112 143672.4 374
149.0834 8376.5 21
150.0912 23690.9 61
158.0961 10154.5 26
160.112 268356.5 699
161.1197 4263.1 11
162.1276 51378.3 133
164.107 12188.3 31
248.1276 6838.8 17
//
