ACCESSION: MSBNK-Eawag-EA013506
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-03ea-0900000000-e062baf0dcfc758aedc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C7H7+ 1 91.0542 -1.94
105.0698 C8H9+ 1 105.0699 -1.02
106.0775 C8H10+ 1 106.0777 -2.18
107.085 C8H11+ 1 107.0855 -4.64
117.0568 C8H7N+ 1 117.0573 -3.94
117.0694 C9H9+ 1 117.0699 -3.73
118.0649 C8H8N+ 1 118.0651 -2.25
119.0724 C8H9N+ 1 119.073 -4.46
119.0855 C9H11+ 1 119.0855 -0.22
120.0809 C8H10N+ 1 120.0808 0.87
121.0883 C8H11N+ 1 121.0886 -2.65
128.0617 C10H8+ 1 128.0621 -2.75
130.0651 C9H8N+ 1 130.0651 -0.35
131.073 C9H9N+ 1 131.073 0.07
132.0807 C9H10N+ 1 132.0808 -0.65
133.0885 C9H11N+ 1 133.0886 -0.91
134.0963 C9H12N+ 1 134.0964 -0.71
144.0803 C10H10N+ 1 144.0808 -3.16
145.0886 C10H11N+ 1 145.0886 -0.28
146.0962 C10H12N+ 1 146.0964 -1.41
147.1047 C10H13N+ 1 147.1043 2.78
148.1119 C10H14N+ 1 148.1121 -0.92
150.0913 C9H12NO+ 1 150.0913 -0.34
158.0963 C11H12N+ 1 158.0964 -0.8
159.1039 C11H13N+ 1 159.1043 -2.21
160.112 C11H14N+ 1 160.1121 -0.41
161.1195 C11H15N+ 1 161.1199 -2.36
162.1276 C11H16N+ 1 162.1277 -0.72
164.1066 C10H14NO+ 1 164.107 -2.2
192.138 C12H18NO+ 1 192.1383 -1.25
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
91.0541 26172.7 24
105.0698 134797.3 126
106.0775 10639.1 10
107.085 12030.2 11
117.0568 26431.5 24
117.0694 10291.3 9
118.0649 50382.1 47
119.0724 11861.8 11
119.0855 55776.8 52
120.0809 23532.9 22
121.0883 31912.3 30
128.0617 10242.4 9
130.0651 77713.5 73
131.073 48224.3 45
132.0807 364479.6 342
133.0885 239174 225
134.0963 422265.6 397
144.0803 52891.9 49
145.0886 364031.9 342
146.0962 127622.2 120
147.1047 25380.6 23
148.1119 338502.7 318
150.0913 45063.3 42
158.0963 13539.2 12
159.1039 10747.5 10
160.112 1061706.2 999
161.1195 10013.4 9
162.1276 250790.5 235
164.1066 33805.7 31
192.138 51021.8 48
//
