ACCESSION: MSBNK-Eawag-EA009960
RECORD_TITLE: Alachlor ESA; LC-ESI-ITFT; MS2; CE: 45%; 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 99

CH$NAME: Alachlor ESA
CH$NAME: 2-[(2,6-diethylphenyl)-(methoxymethyl)amino]-2-oxidanylidene-ethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₁NO₅S
CH$EXACT_MASS: 315.1140
CH$SMILES: CCC1=CC=CC(CC)=C1N(COC)C(=O)CS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H21NO5S/c1-4-11-7-6-8-12(5-2)14(11)15(10-20-3)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
CH$LINK: CAS 142363-53-9
CH$LINK: PUBCHEM CID:115236
CH$LINK: INCHIKEY UTCJUUGCHWHUNI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 103108
CH$LINK: COMPTOX DTXSID6037485

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 7.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.1062
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1068
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$SPLASH: splash10-004i-9503000000-849fa9e90b2a2fa81368
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.9702 CHO2S- 1 76.9703 -1.61
  79.9573 O3S- 1 79.9574 -1.17
  119.976 C2H2NO3S- 1 119.9761 -1.06
  120.96 C2HO4S- 1 120.9601 -0.6
  149.0968 C10H13O- 1 149.0972 -2.47
  158.0969 C11H12N- 1 158.0975 -3.88
  160.113 C11H14N- 1 160.1132 -1.02
  164.003 C4H6NO4S- 1 164.0023 4.01
  176.1079 C11H14NO- 1 176.1081 -1.35
  282.0807 C13H16NO4S- 1 282.0806 0.59
  314.1064 C14H20NO5S- 1 314.1068 -1.11
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  76.9702 72291.7 120
  79.9573 599426.1 999
  119.976 13862.8 23
  120.96 200703.9 334
  149.0968 19112.8 31
  158.0969 12192.3 20
  160.113 82591.9 137
  164.003 5844.8 9
  176.1079 64121.1 106
  282.0807 6121.9 10
  314.1064 272216.1 453
//