ACCESSION: MSBNK-Eawag-EA013507
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-001i-0900000000-e113e4cc9de04128ed78
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.97
91.0542 C7H7+ 1 91.0542 0.04
103.0544 C8H7+ 1 103.0542 1.97
105.0699 C8H9+ 1 105.0699 0.32
106.0654 C7H8N+ 1 106.0651 2.3
106.0778 C8H10+ 1 106.0777 1.4
107.0854 C8H11+ 1 107.0855 -1.46
115.0542 C9H7+ 1 115.0542 -0.58
117.0574 C8H7N+ 1 117.0573 0.76
117.0696 C9H9+ 1 117.0699 -2.28
118.0651 C8H8N+ 1 118.0651 -0.05
119.0853 C9H11+ 1 119.0855 -2.16
120.0806 C8H10N+ 1 120.0808 -1.3
121.0885 C8H11N+ 1 121.0886 -0.5
130.065 C9H8N+ 1 130.0651 -0.66
131.0729 C9H9N+ 1 131.073 -0.54
132.0807 C9H10N+ 1 132.0808 -0.19
133.0886 C9H11N+ 1 133.0886 0.07
133.1005 C10H13+ 1 133.1012 -4.78
134.0964 C9H12N+ 1 134.0964 -0.04
135.0685 C8H9NO+ 1 135.0679 4.7
144.0806 C10H10N+ 1 144.0808 -1.15
145.0887 C10H11N+ 1 145.0886 0.34
146.0962 C10H12N+ 1 146.0964 -1.2
148.1121 C10H14N+ 1 148.1121 -0.11
149.0836 C9H11NO+ 1 149.0835 0.23
150.0911 C9H12NO+ 1 150.0913 -1.4
160.112 C11H14N+ 1 160.1121 -0.54
162.128 C11H16N+ 1 162.1277 1.94
164.1068 C10H14NO+ 1 164.107 -1.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
77.0384 12274.9 22
79.0542 37492.6 67
91.0542 75836 136
103.0544 25204.9 45
105.0699 244414.4 439
106.0654 9695.6 17
106.0778 22456.6 40
107.0854 11296.4 20
115.0542 14156.4 25
117.0574 46611.3 83
117.0696 17388.6 31
118.0651 76048.2 136
119.0853 39462.2 70
120.0806 47564.8 85
121.0885 22983.4 41
130.065 172455.7 309
131.0729 58411.2 104
132.0807 555960.6 999
133.0886 155272.3 279
133.1005 12664.8 22
134.0964 425762.8 765
135.0685 13643.5 24
144.0806 135578.2 243
145.0887 329967.4 592
146.0962 78591.7 141
148.1121 213170.1 383
149.0836 13744 24
150.0911 35804.4 64
160.112 371153.3 666
162.128 83249.5 149
164.1068 18137.9 32
//
