ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 1911
CH$LINK: COMPTOX DTXSID8023848

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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
//