ACCESSION: EA025413
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  58.9949 1 C2H3S+ 58.995 -1.31
  65.0386 1 C5H5+ 65.0386 -0.41
  67.0542 1 C5H7+ 67.0542 -0.7
  70.995 1 C3H3S+ 70.995 -0.25
  73.0648 1 C4H9O+ 73.0648 -0.43
  76.9788 1 C2H2ClO+ 76.9789 -0.63
  77.0386 1 C6H5+ 77.0386 -0.35
  78.0464 1 C6H6+ 78.0464 -0.15
  79.0542 1 C6H7+ 79.0542 0.17
  82.0651 1 C5H8N+ 82.0651 -0.31
  85.0106 1 C4H5S+ 85.0106 -0.32
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0572 1 C6H7N+ 93.0573 -0.65
  93.0699 1 C7H9+ 93.0699 -0.18
  94.0651 1 C6H8N+ 94.0651 -0.27
  95.0729 1 C6H9N+ 95.073 -0.22
  97.0106 1 C5H5S+ 97.0106 -0.28
  99.0263 1 C5H7S+ 99.0263 -0.48
  101.0419 1 C5H9S+ 101.0419 0.02
  104.0493 1 C7H6N+ 104.0495 -1.3
  105.0448 1 C6H5N2+ 105.0447 0.43
  105.0573 1 C7H7N+ 105.0573 -0.29
  106.0651 1 C7H8N+ 106.0651 -0.34
  107.0855 1 C8H11+ 107.0855 -0.25
  108.0807 1 C7H10N+ 108.0808 -0.52
  109.0107 1 C6H5S+ 109.0106 0.11
  110.0184 1 C6H6S+ 110.0185 -0.48
  111.0263 1 C6H7S+ 111.0263 -0.16
  112.0215 1 C5H6NS+ 112.0215 -0.15
  112.0341 1 C6H8S+ 112.0341 -0.29
  113.0293 1 C5H7NS+ 113.0294 -0.37
  113.0419 1 C6H9S+ 113.0419 -0.42
  117.0572 1 C8H7N+ 117.0573 -0.77
  117.0698 1 C9H9+ 117.0699 -0.74
  118.0652 1 C8H8N+ 118.0651 0.29
  119.0729 1 C8H9N+ 119.073 -0.76
  120.0807 1 C8H10N+ 120.0808 -0.46
  122.0966 1 C8H12N+ 122.0964 1.43
  123.0263 1 C7H7S+ 123.0263 0.1
  124.0214 1 C6H6NS+ 124.0215 -1.02
  124.0341 1 C7H8S+ 124.0341 -0.51
  125.0293 1 C6H7NS+ 125.0294 -0.25
  125.0419 1 C7H9S+ 125.0419 -0.46
  126.0372 1 C6H8NS+ 126.0372 -0.29
  127.0212 1 C6H7OS+ 127.0212 -0.49
  127.045 1 C6H9NS+ 127.045 -0.56
  127.0575 1 C7H11S+ 127.0576 -0.93
  128.0528 1 C6H10NS+ 128.0528 -0.44
  129.0368 1 C6H9OS+ 129.0369 -0.87
  133.0886 1 C9H11N+ 133.0886 -0.16
  134.0964 1 C9H12N+ 134.0964 -0.49
  135.0262 1 C8H7S+ 135.0263 -1.02
  135.1042 1 C9H13N+ 135.1043 -0.52
  136.0215 1 C7H6NS+ 136.0215 -0.05
  136.0339 1 C8H8S+ 136.0341 -1.34
  137.0293 1 C7H7NS+ 137.0294 -0.38
  138.0372 1 C7H8NS+ 138.0372 -0.19
  139.045 1 C7H9NS+ 139.045 -0.23
  139.0576 1 C8H11S+ 139.0576 -0.2
  140.0527 1 C7H10NS+ 140.0528 -0.76
  144.9874 1 C6H6ClS+ 144.9873 0.72
  149.0419 1 C9H9S+ 149.0419 -0.59
  150.0372 1 C8H8NS+ 150.0372 -0.18
  151.0449 1 C8H9NS+ 151.045 -1.07
  151.0576 1 C9H11S+ 151.0576 -0.12
  152.0164 1 C7H6NOS+ 152.0165 -0.21
  152.0528 1 C8H10NS+ 152.0528 -0.18
  153.0242 1 C7H7NOS+ 153.0243 -0.43
  153.0606 1 C8H11NS+ 153.0607 -0.34
  154.032 1 C7H8NOS+ 154.0321 -0.66
  154.0685 1 C8H12NS+ 154.0685 -0.3
  158.0367 1 C7H9ClNO+ 158.0367 0.08
  166.0319 1 C8H8NOS+ 166.0321 -0.97
  166.0685 1 C9H12NS+ 166.0685 -0.22
  167.0762 1 C9H13NS+ 167.0763 -0.73
  168.0841 1 C9H14NS+ 168.0841 -0.22
  171.9982 1 C7H7ClNS+ 171.9982 0.03
  186.0137 1 C8H9ClNS+ 186.0139 -0.99
  244.0556 1 C11H15ClNOS+ 244.0557 -0.61
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  58.9949 24746.2 30
  65.0386 21773.2 27
  67.0542 55190.1 68
  70.995 10133.8 12
  73.0648 49668.7 62
  76.9788 30322.2 37
  77.0386 48397.5 60
  78.0464 24547 30
  79.0542 27871.8 34
  82.0651 11957.9 14
  85.0106 15946.3 19
  91.0542 24696.8 30
  93.0572 23636.2 29
  93.0699 27460.2 34
  94.0651 102653.8 128
  95.0729 161145.7 201
  97.0106 44147.3 55
  99.0263 54713.4 68
  101.0419 16352.3 20
  104.0493 20095.9 25
  105.0448 12064.1 15
  105.0573 44409.4 55
  106.0651 22058.3 27
  107.0855 8675.2 10
  108.0807 42571.6 53
  109.0107 5462.8 6
  110.0184 14339.1 17
  111.0263 799390.2 999
  112.0215 12957.5 16
  112.0341 71390.1 89
  113.0293 23071.9 28
  113.0419 68910 86
  117.0572 19270.6 24
  117.0698 20893.5 26
  118.0652 32458.5 40
  119.0729 23751.4 29
  120.0807 108977.7 136
  122.0966 5433.4 6
  123.0263 19228 24
  124.0214 41933.3 52
  124.0341 32484.6 40
  125.0293 42929.4 53
  125.0419 76844.4 96
  126.0372 741004.2 926
  127.0212 16485.4 20
  127.045 52975.5 66
  127.0575 19661.3 24
  128.0528 144254 180
  129.0368 22169.5 27
  133.0886 7594.1 9
  134.0964 77266.9 96
  135.0262 10509.1 13
  135.1042 79003.4 98
  136.0215 38362.9 47
  136.0339 8187.1 10
  137.0293 106831.9 133
  138.0372 394411.1 492
  139.045 9610.2 12
  139.0576 10398.6 12
  140.0527 30155.7 37
  144.9874 5401.2 6
  149.0419 5785.5 7
  150.0372 120326.9 150
  151.0449 30068 37
  151.0576 39257.5 49
  152.0164 211586.7 264
  152.0528 343299.1 429
  153.0242 131874.7 164
  153.0606 71561.4 89
  154.032 33587.5 41
  154.0685 24037 30
  158.0367 7654.4 9
  166.0319 37527.8 46
  166.0685 27336.7 34
  167.0762 14154.3 17
  168.0841 220481.9 275
  171.9982 5602.8 7
  186.0137 31836.5 39
  244.0556 9338.3 11
