MassBank Record: EA026504



 Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026504
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 45%; 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 265

CH$NAME: Metolachlor OXA CH$NAME: 2-(2-ethyl-N-(2-methoxy-1-methyl-ethyl)-6-methyl-anilino)-2-keto-acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H21N1O4 CH$EXACT_MASS: 279.1471 CH$SMILES: CC1=CC=CC(CC)=C1N(C(C)COC)C(C(O)=O)=O CH$IUPAC: InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19) CH$LINK: CAS 152019-73-3 CH$LINK: PUBCHEM CID:15842092 CH$LINK: INCHIKEY LNOOSYCKMKZOJB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 21170688
AC$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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 280.1539 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$SPLASH: splash10-0002-0690000000-751f7f49bdf54c3bdec8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.02 91.0539 C7H7+ 1 91.0542 -3.48 93.0699 C7H9+ 1 93.0699 -0.29 117.0698 C9H9+ 1 117.0699 -0.66 118.0648 C8H8N+ 1 118.0651 -2.59 119.0856 C9H11+ 1 119.0855 0.78 120.0812 C8H10N+ 1 120.0808 3.53 129.07 C10H9+ 1 129.0699 0.96 131.073 C9H9N+ 1 131.073 0.53 132.0807 C9H10N+ 1 132.0808 -0.35 133.0888 C9H11N+ 1 133.0886 1.2 134.0604 C8H8NO+ 1 134.06 2.68 134.0965 C9H12N+ 1 134.0964 0.26 135.0802 C9H11O+ 1 135.0804 -2.08 136.1118 C9H14N+ 1 136.1121 -2.1 142.0648 C10H8N+ 1 142.0651 -2.08 144.0808 C10H10N+ 1 144.0808 0.24 145.0886 C10H11N+ 1 145.0886 0.13 146.0964 C10H12N+ 1 146.0964 0.03 147.1041 C10H13N+ 1 147.1043 -1.3 148.1121 C10H14N+ 1 148.1121 -0.11 149.0231 C8H5O3+ 1 149.0233 -1.14 159.1038 C11H13N+ 1 159.1043 -2.9 160.0757 C10H10NO+ 1 160.0757 -0.06 160.1121 C11H14N+ 1 160.1121 0.09 162.0913 C10H12NO+ 1 162.0913 -0.43 174.0912 C11H12NO+ 1 174.0913 -0.86 174.1277 C12H16N+ 1 174.1277 -0.03 175.1348 C12H17N+ 1 175.1356 -4.23 176.1433 C12H18N+ 1 176.1434 -0.32 184.1122 C13H14N+ 1 184.1121 0.78 202.1225 C13H16NO+ 1 202.1226 -0.7 204.1381 C13H18NO+ 1 204.1383 -0.84 206.1546 C13H20NO+ 1 206.1539 3.1 220.1331 C13H18NO2+ 1 220.1332 -0.61 248.1279 C14H18NO3+ 1 248.1281 -0.72 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 73.0648 568069.3 67 91.0539 22682.4 2 93.0699 38498.4 4 117.0698 21881.3 2 118.0648 69746.3 8 119.0856 91266.9 10 120.0812 22290.9 2 129.07 27708.4 3 131.073 204437.5 24 132.0807 141805.8 16 133.0888 63587.5 7 134.0604 53321.9 6 134.0965 302787.5 35 135.0802 10462.9 1 136.1118 13089.9 1 142.0648 10559.1 1 144.0808 334584 39 145.0886 82430.8 9 146.0964 1609909.5 189 147.1041 51055.5 6 148.1121 1059202.1 125 149.0231 18723.7 2 159.1038 37027.8 4 160.0757 129369.1 15 160.1121 230203.9 27 162.0913 443173.9 52 174.0912 46622.9 5 174.1277 307697.9 36 175.1348 17138.6 2 176.1433 965208.3 113 184.1122 39011 4 202.1225 256985.8 30 204.1381 157936 18 206.1546 23949.5 2 220.1331 400887.4 47 248.1279 8464993.6 999 //