MassBank Record: SM848201



 Acetochlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM848201
RECORD_TITLE: Acetochlor; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8482

CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H20ClNO2 CH$EXACT_MASS: 269.11826 CH$SMILES: CCOCN(C(=O)CCl)c1c(C)cccc1CC CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 CH$LINK: CAS 35439-70-4 CH$LINK: CHEBI 2394 CH$LINK: KEGG C10925 CH$LINK: PUBCHEM CID:1988 CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 1911
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.858 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 224.0834 MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-00dj-2690000000-eb49f152d18bfb1f24fd PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.0493 C3H7O+ 1 59.0491 2.83 75.9948 C2H3ClN+ 1 75.9949 -0.56 76.9788 C2H2ClO+ 1 76.9789 -0.28 90.0105 C3H5ClN+ 1 90.0105 0.12 91.0544 C7H7+ 1 91.0542 1.84 93.0701 C7H9+ 1 93.0699 2.01 104.0262 C4H7ClN+ 2 104.0262 0.14 105.0698 C8H9+ 1 105.0699 -0.82 117.0573 C8H7N+ 1 117.0573 0.3 120.0809 C8H10N+ 1 120.0808 1.2 131.0728 C9H9N+ 1 131.073 -0.89 131.0855 C10H11+ 1 131.0855 0.13 132.0807 C9H10N+ 1 132.0808 -0.44 133.0886 C9H11N+ 1 133.0886 0.12 134.0965 C9H12N+ 1 134.0964 0.23 143.0733 C10H9N+ 1 143.073 2.63 144.0809 C10H10N+ 1 144.0808 1.19 145.0886 C10H11N+ 1 145.0886 0.18 146.0965 C10H12N+ 1 146.0964 0.24 147.1045 C10H13N+ 1 147.1043 1.41 148.1121 C10H14N+ 1 148.1121 -0.09 149.0962 C10H13O+ 2 149.0961 0.59 156.0811 C11H10N+ 1 156.0808 2.07 157.0887 C11H11N+ 1 157.0886 0.82 158.0964 C11H12N+ 1 158.0964 -0.13 159.1045 C11H13N+ 1 159.1043 1.81 160.1121 C11H14N+ 1 160.1121 0.01 170.0964 C12H12N+ 1 170.0964 -0.41 171.1042 C12H13N+ 1 171.1043 -0.21 173.0839 C11H11NO+ 1 173.0835 2.18 188.1072 C12H14NO+ 1 188.107 1.31 192.0575 C11H11ClN+ 2 192.0575 -0.01 194.0732 C11H13ClN+ 2 194.0731 0.35 206.0733 C12H13ClN+ 1 206.0731 1.02 210.068 C11H13ClNO+ 2 210.068 0.04 224.0837 C12H15ClNO+ 1 224.0837 0.29 240.1149 C13H19ClNO+ 1 240.115 -0.31 256.11 C13H19ClNO2+ 1 256.1099 0.57 270.1256 C14H21ClNO2+ 1 270.1255 0.36 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 59.0493 3102108.2 215 75.9948 22122.9 1 76.9788 157845.6 10 90.0105 987846.7 68 91.0544 71649.2 4 93.0701 14704.1 1 104.0262 24049.6 1 105.0698 15891.8 1 117.0573 15831.1 1 120.0809 133350.2 9 131.0728 27511.9 1 131.0855 426621.4 29 132.0807 227303.2 15 133.0886 1210669.6 84 134.0965 55250.8 3 143.0733 24880.8 1 144.0809 23848.3 1 145.0886 58245.6 4 146.0965 183650.5 12 147.1045 127422.8 8 148.1121 9116538 633 149.0962 794041.1 55 156.0811 19297.6 1 157.0887 16200.1 1 158.0964 92022.1 6 159.1045 25424.9 1 160.1121 71944.3 4 170.0964 75169.4 5 171.1042 29896.1 2 173.0839 25544.9 1 188.1072 90926.5 6 192.0575 108192 7 194.0732 340329.6 23 206.0733 390306.2 27 210.068 245722.8 17 224.0837 14386414 999 240.1149 110763.6 7 256.11 58713.1 4 270.1256 2280662 158 //