ACCESSION: EA013506
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  91.0541 1 C7H7+ 91.0542 -1.94
  105.0698 1 C8H9+ 105.0699 -1.02
  106.0775 1 C8H10+ 106.0777 -2.18
  107.085 1 C8H11+ 107.0855 -4.64
  117.0568 1 C8H7N+ 117.0573 -3.94
  117.0694 1 C9H9+ 117.0699 -3.73
  118.0649 1 C8H8N+ 118.0651 -2.25
  119.0724 1 C8H9N+ 119.073 -4.46
  119.0855 1 C9H11+ 119.0855 -0.22
  120.0809 1 C8H10N+ 120.0808 0.87
  121.0883 1 C8H11N+ 121.0886 -2.65
  128.0617 1 C10H8+ 128.0621 -2.75
  130.0651 1 C9H8N+ 130.0651 -0.35
  131.073 1 C9H9N+ 131.073 0.07
  132.0807 1 C9H10N+ 132.0808 -0.65
  133.0885 1 C9H11N+ 133.0886 -0.91
  134.0963 1 C9H12N+ 134.0964 -0.71
  144.0803 1 C10H10N+ 144.0808 -3.16
  145.0886 1 C10H11N+ 145.0886 -0.28
  146.0962 1 C10H12N+ 146.0964 -1.41
  147.1047 1 C10H13N+ 147.1043 2.78
  148.1119 1 C10H14N+ 148.1121 -0.92
  150.0913 1 C9H12NO+ 150.0913 -0.34
  158.0963 1 C11H12N+ 158.0964 -0.8
  159.1039 1 C11H13N+ 159.1043 -2.21
  160.112 1 C11H14N+ 160.1121 -0.41
  161.1195 1 C11H15N+ 161.1199 -2.36
  162.1276 1 C11H16N+ 162.1277 -0.72
  164.1066 1 C10H14NO+ 164.107 -2.2
  192.138 1 C12H18NO+ 192.1383 -1.25
PK$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
