MassBank Record: EA026507



 Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA026507
RECORD_TITLE: Metolachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.3 min AC$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$SPLASH: splash10-001l-1900000000-fc2ce052c41aec38c752 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 73.0648 C4H9O+ 1 73.0648 -0.43 77.0386 C6H5+ 1 77.0386 -0.22 79.0542 C6H7+ 1 79.0542 -0.08 91.0542 C7H7+ 1 91.0542 -0.07 93.0575 C6H7N+ 1 93.0573 2.25 93.0698 C7H9+ 1 93.0699 -0.72 103.0543 C8H7+ 1 103.0542 0.32 104.062 C8H8+ 1 104.0621 -0.3 105.0444 C6H5N2+ 1 105.0447 -3.28 105.07 C8H9+ 1 105.0699 0.89 106.0652 C7H8N+ 1 106.0651 0.42 107.0729 C7H9N+ 1 107.073 -0.75 107.0852 C8H11+ 1 107.0855 -3.05 108.0807 C7H10N+ 1 108.0808 -1.16 109.0644 C7H9O+ 1 109.0648 -3.31 115.0542 C9H7+ 1 115.0542 0.12 116.05 C8H6N+ 1 116.0495 4.43 116.0618 C9H8+ 1 116.0621 -1.91 117.0574 C8H7N+ 1 117.0573 0.59 117.0699 C9H9+ 1 117.0699 0.03 118.0651 C8H8N+ 1 118.0651 0.12 119.0605 C7H7N2+ 1 119.0604 1.39 119.073 C8H9N+ 1 119.073 0.25 119.0855 C9H11+ 1 119.0855 -0.14 120.0808 C8H10N+ 1 120.0808 -0.13 128.0622 C10H8+ 1 128.0621 1.08 129.0699 C10H9+ 1 129.0699 0.41 130.0652 C9H8N+ 1 130.0651 0.57 131.073 C9H9N+ 1 131.073 0.15 132.0807 C9H10N+ 1 132.0808 -0.19 133.0885 C9H11N+ 1 133.0886 -0.53 134.0605 C8H8NO+ 1 134.06 3.43 134.0965 C9H12N+ 1 134.0964 0.48 142.065 C10H8N+ 1 142.0651 -1.1 143.0731 C10H9N+ 1 143.073 1.39 144.0808 C10H10N+ 1 144.0808 0.17 145.0887 C10H11N+ 1 145.0886 0.61 146.0965 C10H12N+ 1 146.0964 0.3 147.0678 C9H9NO+ 1 147.0679 -0.58 148.1121 C10H14N+ 1 148.1121 -0.17 155.0604 C10H7N2+ 1 155.0604 0.1 156.0806 C11H10N+ 1 156.0808 -1 158.0965 C11H12N+ 1 158.0964 0.66 159.1047 C11H13N+ 1 159.1043 3.07 160.0754 C10H10NO+ 1 160.0757 -2 160.1121 C11H14N+ 1 160.1121 0.34 162.0912 C10H12NO+ 1 162.0913 -1.11 176.1427 C12H18N+ 1 176.1434 -3.61 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 73.0648 106114.3 86 77.0386 64752 52 79.0542 56434.4 45 91.0542 904217.6 734 93.0575 22374.3 18 93.0698 137054.4 111 103.0543 149523 121 104.062 121777.2 98 105.0444 24827.4 20 105.07 122546.4 99 106.0652 113836 92 107.0729 28491 23 107.0852 21595.1 17 108.0807 41607.7 33 109.0644 12510.3 10 115.0542 183482.5 149 116.05 14596.2 11 116.0618 19896.9 16 117.0574 126818.8 103 117.0699 381587 309 118.0651 402312.5 326 119.0605 35401.6 28 119.073 382181.7 310 119.0855 252147.4 204 120.0808 127919.4 103 128.0622 54453.5 44 129.0699 82230 66 130.0652 527375.9 428 131.073 1229787 999 132.0807 609579.3 495 133.0885 304133.9 247 134.0605 49134.6 39 134.0965 334292.8 271 142.065 51525.7 41 143.0731 21212.2 17 144.0808 749683 608 145.0887 202264.9 164 146.0965 559479.2 454 147.0678 13764.9 11 148.1121 228244.6 185 155.0604 22192.4 18 156.0806 9354 7 158.0965 49701.1 40 159.1047 22545.8 18 160.0754 10727.7 8 160.1121 156278.7 126 162.0912 25697.8 20 176.1427 23125.7 18 //