ACCESSION: EA025410
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 254
CH$NAME: Dimethenamid-P
CH$NAME: 2-chloranyl-N-(2,4-dimethylthiophen-3-yl)-N-[(2S)-1-methoxypropan-2-yl]ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18ClNO2S
CH$EXACT_MASS: 275.0741
CH$SMILES: Cc1csc(C)c1N([C@@H](C)COC)C(=O)CCl
CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3/t9-/m0/s1
CH$LINK: CAS 87674-68-8
CH$LINK: PUBCHEM CID:13633097
CH$LINK: INCHIKEY JLYFCTQDENRSOL-VIFPVBQESA-N
CH$LINK: CHEMSPIDER 11677313
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 10.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 276.0826
MS$FOCUSED_ION: PRECURSOR_M/Z 276.082
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  73.0648 1 C4H9O+ 73.0648 -0.02
  76.9788 1 C2H2ClO+ 76.9789 -0.76
  93.0698 1 C7H9+ 93.0699 -0.82
  111.0262 1 C6H7S+ 111.0263 -0.52
  113.042 1 C6H9S+ 113.0419 0.29
  116.026 1 C5H7ClN+ 116.0262 -1.32
  125.0418 1 C7H9S+ 125.0419 -1.1
  126.0371 1 C6H8NS+ 126.0372 -0.45
  127.0213 1 C6H7OS+ 127.0212 0.69
  128.0528 1 C6H10NS+ 128.0528 -0.37
  129.0367 1 C6H9OS+ 129.0369 -0.95
  134.0962 1 C9H12N+ 134.0964 -1.76
  135.1045 1 C9H13N+ 135.1043 1.55
  138.0371 1 C7H8NS+ 138.0372 -0.92
  140.053 1 C7H10NS+ 140.0528 1.31
  150.0373 1 C8H8NS+ 150.0372 0.82
  151.0576 1 C9H11S+ 151.0576 0.08
  152.0162 1 C7H6NOS+ 152.0165 -1.98
  152.0529 1 C8H10NS+ 152.0528 0.09
  153.0241 1 C7H7NOS+ 153.0243 -1.09
  154.068 1 C8H12NS+ 154.0685 -3.03
  166.0322 1 C8H8NOS+ 166.0321 0.29
  166.0685 1 C9H12NS+ 166.0685 -0.28
  167.0763 1 C9H13NS+ 167.0763 -0.01
  168.0842 1 C9H14NS+ 168.0841 0.26
  186.0138 1 C8H9ClNS+ 186.0139 -0.24
  202.0089 1 C8H9ClNOS+ 202.0088 0.7
  203.0164 1 C8H10ClNOS+ 203.0166 -0.81
  204.0243 1 C8H11ClNOS+ 204.0244 -0.44
  244.0558 1 C11H15ClNOS+ 244.0557 0.17
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  73.0648 142076.4 20
  76.9788 9806.1 1
  93.0698 8965.1 1
  111.0262 181097.4 25
  113.042 10252.9 1
  116.026 7589.9 1
  125.0418 19454 2
  126.0371 43467.2 6
  127.0213 12507.5 1
  128.0528 33362.7 4
  129.0367 19285.8 2
  134.0962 13269.8 1
  135.1045 17381.5 2
  138.0371 26407.5 3
  140.053 15125.7 2
  150.0373 29344.9 4
  151.0576 94782.2 13
  152.0162 23091.8 3
  152.0529 34332.1 4
  153.0241 34760.5 4
  154.068 11990.3 1
  166.0322 28721.1 4
  166.0685 50608.6 7
  167.0763 165357.6 23
  168.0842 2749157.7 391
  186.0138 140721.5 20
  202.0089 33865.8 4
  203.0164 115163.8 16
  204.0243 86253.6 12
  244.0558 7012804.7 999
