ACCESSION: EA013513
RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0542 1 C6H7+ 79.0542 -0.72
  91.0542 1 C7H7+ 91.0542 -0.73
  103.0542 1 C8H7+ 103.0542 -0.45
  105.0698 1 C8H9+ 105.0699 -0.63
  106.065 1 C7H8N+ 106.0651 -0.71
  106.0776 1 C8H10+ 106.0777 -1.05
  107.0855 1 C8H11+ 107.0855 -0.25
  115.0542 1 C9H7+ 115.0542 -0.67
  117.0572 1 C8H7N+ 117.0573 -0.69
  117.0698 1 C9H9+ 117.0699 -0.4
  118.065 1 C8H8N+ 118.0651 -0.81
  119.0728 1 C8H9N+ 119.073 -1.35
  119.0854 1 C9H11+ 119.0855 -1.06
  120.0807 1 C8H10N+ 120.0808 -1.05
  121.0885 1 C8H11N+ 121.0886 -0.91
  128.062 1 C10H8+ 128.0621 -0.17
  130.065 1 C9H8N+ 130.0651 -0.66
  131.0728 1 C9H9N+ 131.073 -1.07
  132.0807 1 C9H10N+ 132.0808 -0.42
  133.0885 1 C9H11N+ 133.0886 -0.91
  133.101 1 C10H13+ 133.1012 -1.48
  134.0963 1 C9H12N+ 134.0964 -0.79
  135.0677 1 C8H9NO+ 135.0679 -1.22
  135.1039 1 C9H13N+ 135.1043 -2.37
  144.0807 1 C10H10N+ 144.0808 -0.8
  145.0885 1 C10H11N+ 145.0886 -0.76
  146.0963 1 C10H12N+ 146.0964 -0.59
  148.112 1 C10H14N+ 148.1121 -0.71
  149.0834 1 C9H11NO+ 149.0835 -0.57
  150.0912 1 C9H12NO+ 150.0913 -1.14
  158.0961 1 C11H12N+ 158.0964 -1.81
  160.112 1 C11H14N+ 160.1121 -0.66
  161.1197 1 C11H15N+ 161.1199 -1.18
  162.1276 1 C11H16N+ 162.1277 -0.96
  164.107 1 C10H14NO+ 164.107 0
  248.1276 1 C14H18NO3+ 248.1281 -2.14
PK$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
