ACCESSION: EA013507
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; 90%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 9325271
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0384 1 C6H5+ 77.0386 -1.77
  79.0542 1 C6H7+ 79.0542 -0.97
  91.0542 1 C7H7+ 91.0542 0.04
  103.0544 1 C8H7+ 103.0542 1.97
  105.0699 1 C8H9+ 105.0699 0.32
  106.0654 1 C7H8N+ 106.0651 2.3
  106.0778 1 C8H10+ 106.0777 1.4
  107.0854 1 C8H11+ 107.0855 -1.46
  115.0542 1 C9H7+ 115.0542 -0.58
  117.0574 1 C8H7N+ 117.0573 0.76
  117.0696 1 C9H9+ 117.0699 -2.28
  118.0651 1 C8H8N+ 118.0651 -0.05
  119.0853 1 C9H11+ 119.0855 -2.16
  120.0806 1 C8H10N+ 120.0808 -1.3
  121.0885 1 C8H11N+ 121.0886 -0.5
  130.065 1 C9H8N+ 130.0651 -0.66
  131.0729 1 C9H9N+ 131.073 -0.54
  132.0807 1 C9H10N+ 132.0808 -0.19
  133.0886 1 C9H11N+ 133.0886 0.07
  133.1005 1 C10H13+ 133.1012 -4.78
  134.0964 1 C9H12N+ 134.0964 -0.04
  135.0685 1 C8H9NO+ 135.0679 4.7
  144.0806 1 C10H10N+ 144.0808 -1.15
  145.0887 1 C10H11N+ 145.0886 0.34
  146.0962 1 C10H12N+ 146.0964 -1.2
  148.1121 1 C10H14N+ 148.1121 -0.11
  149.0836 1 C9H11NO+ 149.0835 0.23
  150.0911 1 C9H12NO+ 150.0913 -1.4
  160.112 1 C11H14N+ 160.1121 -0.54
  162.128 1 C11H16N+ 162.1277 1.94
  164.1068 1 C10H14NO+ 164.107 -1.16
PK$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
