MassBank Record: EA026511



 Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026511
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$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$SPLASH: splash10-0002-0910000000-8da74e4a8997dfb46506 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.16 91.0542 C7H7+ 1 91.0542 -0.62 93.0698 C7H9+ 1 93.0699 -0.5 103.0542 C8H7+ 1 103.0542 -0.55 105.0698 C8H9+ 1 105.0699 -0.63 106.0652 C7H8N+ 1 106.0651 0.32 107.0729 C7H9N+ 1 107.073 -0.75 107.0856 C8H11+ 1 107.0855 0.31 108.0808 C7H10N+ 1 108.0808 0.41 117.0574 C8H7N+ 1 117.0573 0.59 117.0699 C9H9+ 1 117.0699 0.28 118.0651 C8H8N+ 1 118.0651 -0.47 119.0729 C8H9N+ 1 119.073 -0.51 119.0855 C9H11+ 1 119.0855 0.03 120.0807 C8H10N+ 1 120.0808 -0.55 129.0699 C10H9+ 1 129.0699 -0.21 130.065 C9H8N+ 1 130.0651 -0.89 130.0776 C10H10+ 1 130.0777 -0.94 131.0729 C9H9N+ 1 131.073 -0.01 132.0808 C9H10N+ 1 132.0808 0.18 133.0885 C9H11N+ 1 133.0886 -0.38 134.06 C8H8NO+ 1 134.06 -0.3 134.0964 C9H12N+ 1 134.0964 -0.42 135.0806 C9H11O+ 1 135.0804 0.95 135.1045 C9H13N+ 1 135.1043 1.47 136.0756 C8H10NO+ 1 136.0757 -0.81 142.0651 C10H8N+ 1 142.0651 -0.46 144.0808 C10H10N+ 1 144.0808 0.38 145.0886 C10H11N+ 1 145.0886 0.13 146.0964 C10H12N+ 1 146.0964 -0.04 147.0914 C9H11N2+ 1 147.0917 -1.8 147.1041 C10H13N+ 1 147.1043 -1.23 148.112 C10H14N+ 1 148.1121 -0.31 149.0226 C8H5O3+ 1 149.0233 -4.7 150.0268 C3H6N2O5+ 1 150.0271 -2.42 158.0965 C11H12N+ 1 158.0964 0.47 159.1043 C11H13N+ 1 159.1043 0.06 160.0756 C10H10NO+ 1 160.0757 -0.63 160.112 C11H14N+ 1 160.1121 -0.22 161.1202 C11H15N+ 1 161.1199 1.73 162.0913 C10H12NO+ 1 162.0913 -0.13 163.0757 C10H11O2+ 1 163.0754 2.42 172.1128 C12H14N+ 1 172.1121 4.03 174.0912 C11H12NO+ 1 174.0913 -0.69 174.1276 C12H16N+ 1 174.1277 -0.55 176.1433 C12H18N+ 1 176.1434 -0.2 184.1121 C13H14N+ 1 184.1121 -0.14 187.0994 C12H13NO+ 1 187.0992 1.41 202.1226 C13H16NO+ 1 202.1226 -0.15 204.138 C13H18NO+ 1 204.1383 -1.23 220.1331 C13H18NO2+ 1 220.1332 -0.39 248.128 C14H18NO3+ 1 248.1281 -0.64 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 73.0648 371038.1 226 91.0542 148875.6 90 93.0698 100831 61 103.0542 14495 8 105.0698 32454.9 19 106.0652 32308.6 19 107.0729 9753.7 5 107.0856 12925.3 7 108.0808 26247.8 15 117.0574 14394.2 8 117.0699 129983.3 79 118.0651 161839.3 98 119.0729 73655 44 119.0855 309462.8 188 120.0807 71556.8 43 129.0699 79738.9 48 130.065 49077.4 29 130.0776 11152.1 6 131.0729 789948.6 481 132.0808 330114.1 201 133.0885 268977 163 134.06 101330.3 61 134.0964 695306 423 135.0806 27209.1 16 135.1045 12913.9 7 136.0756 13182.2 8 142.0651 19947.2 12 144.0808 559623.8 341 145.0886 195040.9 118 146.0964 1639371.8 999 147.0914 16149.7 9 147.1041 80746.7 49 148.112 1202120.1 732 149.0226 8782.6 5 150.0268 11508.7 7 158.0965 30044.1 18 159.1043 64527 39 160.0756 100185.4 61 160.112 270262 164 161.1202 21045.3 12 162.0913 271522.9 165 163.0757 9425.1 5 172.1128 10930.3 6 174.0912 40847.4 24 174.1276 133660.1 81 176.1433 637434.3 388 184.1121 19458.1 11 187.0994 11249.1 6 202.1226 122494.1 74 204.138 50181.1 30 220.1331 137331 83 248.128 824567 502 //