ACCESSION: EA025407
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 90%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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)}
  58.995 1 C2H3S+ 58.995 0.38
  65.0387 1 C5H5+ 65.0386 1.59
  67.0542 1 C5H7+ 67.0542 -0.84
  70.9949 1 C3H3S+ 70.995 -1.66
  73.0648 1 C4H9O+ 73.0648 -0.16
  76.9788 1 C2H2ClO+ 76.9789 -0.37
  77.0385 1 C6H5+ 77.0386 -0.86
  78.0463 1 C6H6+ 78.0464 -1.3
  79.0543 1 C6H7+ 79.0542 1.31
  82.0651 1 C5H8N+ 82.0651 -0.07
  85.0107 1 C4H5S+ 85.0106 0.97
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0575 1 C6H7N+ 93.0573 1.6
  93.0699 1 C7H9+ 93.0699 0.14
  94.0651 1 C6H8N+ 94.0651 -0.17
  95.0729 1 C6H9N+ 95.073 -1.06
  97.0107 1 C5H5S+ 97.0106 0.23
  99.0263 1 C5H7S+ 99.0263 -0.48
  101.0422 1 C5H9S+ 101.0419 2
  104.0494 1 C7H6N+ 104.0495 -1.02
  105.0448 1 C6H5N2+ 105.0447 1
  105.0573 1 C7H7N+ 105.0573 -0.01
  106.0649 1 C7H8N+ 106.0651 -2.03
  107.0851 1 C8H11+ 107.0855 -4.08
  108.0807 1 C7H10N+ 108.0808 -0.52
  109.0109 1 C6H5S+ 109.0106 2.68
  110.0186 1 C6H6S+ 110.0185 0.79
  111.0263 1 C6H7S+ 111.0263 -0.16
  112.0216 1 C5H6NS+ 112.0215 0.21
  112.034 1 C6H8S+ 112.0341 -0.74
  113.0292 1 C5H7NS+ 113.0294 -1.78
  113.0419 1 C6H9S+ 113.0419 -0.25
  117.0573 1 C8H7N+ 117.0573 0.25
  117.0699 1 C9H9+ 117.0699 -0.14
  118.0653 1 C8H8N+ 118.0651 1.31
  118.0776 1 C9H10+ 118.0777 -0.78
  119.0727 1 C8H9N+ 119.073 -1.77
  120.0807 1 C8H10N+ 120.0808 -0.71
  122.0965 1 C8H12N+ 122.0964 0.36
  123.0265 1 C7H7S+ 123.0263 1.4
  124.0217 1 C6H6NS+ 124.0215 0.91
  124.034 1 C7H8S+ 124.0341 -0.75
  125.0291 1 C6H7NS+ 125.0294 -1.93
  125.0419 1 C7H9S+ 125.0419 -0.38
  126.0371 1 C6H8NS+ 126.0372 -0.53
  127.0213 1 C6H7OS+ 127.0212 0.77
  127.045 1 C6H9NS+ 127.045 -0.25
  128.0528 1 C6H10NS+ 128.0528 -0.44
  129.0371 1 C6H9OS+ 129.0369 1.61
  134.0964 1 C9H12N+ 134.0964 -0.27
  135.0263 1 C8H7S+ 135.0263 -0.06
  135.1041 1 C9H13N+ 135.1043 -0.82
  136.0214 1 C7H6NS+ 136.0215 -1.37
  136.0347 1 C8H8S+ 136.0341 4.1
  137.0292 1 C7H7NS+ 137.0294 -1.47
  138.0371 1 C7H8NS+ 138.0372 -0.99
  139.0446 1 C7H9NS+ 139.045 -3.25
  140.0528 1 C7H10NS+ 140.0528 -0.05
  150.0371 1 C8H8NS+ 150.0372 -0.58
  151.0448 1 C8H9NS+ 151.045 -1.6
  151.0573 1 C9H11S+ 151.0576 -1.77
  152.0164 1 C7H6NOS+ 152.0165 -0.14
  152.0528 1 C8H10NS+ 152.0528 -0.44
  153.0241 1 C7H7NOS+ 153.0243 -0.89
  153.0606 1 C8H11NS+ 153.0607 -0.34
  154.0318 1 C7H8NOS+ 154.0321 -1.89
  154.0686 1 C8H12NS+ 154.0685 0.99
  166.0318 1 C8H8NOS+ 166.0321 -2.06
  166.0684 1 C9H12NS+ 166.0685 -0.52
  167.0764 1 C9H13NS+ 167.0763 0.29
  168.0841 1 C9H14NS+ 168.0841 -0.46
  186.0145 1 C8H9ClNS+ 186.0139 3.2
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  58.995 35869.5 35
  65.0387 30720 30
  67.0542 71973.3 71
  70.9949 23120.8 22
  73.0648 78830.7 77
  76.9788 39453.4 38
  77.0385 69714.7 68
  78.0463 25043.2 24
  79.0543 45044.2 44
  82.0651 12865.9 12
  85.0107 21297.2 21
  91.0542 33396.7 32
  93.0575 38193.7 37
  93.0699 48094.1 47
  94.0651 149910.8 148
  95.0729 244908.5 241
  97.0107 55296 54
  99.0263 72191.4 71
  101.0422 22709.8 22
  104.0494 28607.5 28
  105.0448 15701.2 15
  105.0573 64899.2 64
  106.0649 25356.2 25
  107.0851 10192.7 10
  108.0807 47994.1 47
  109.0109 13474.7 13
  110.0186 20645.7 20
  111.0263 1011302 999
  112.0216 12471.5 12
  112.034 108404.6 107
  113.0292 19908.1 19
  113.0419 63787.5 63
  117.0573 29390.2 29
  117.0699 26183.8 25
  118.0653 38995.7 38
  118.0776 12013.5 11
  119.0727 44383.2 43
  120.0807 139688.7 137
  122.0965 26026 25
  123.0265 26812.3 26
  124.0217 56537.8 55
  124.034 60641.9 59
  125.0291 49852.8 49
  125.0419 105202.3 103
  126.0371 937654.8 926
  127.0213 22515.6 22
  127.045 60342.5 59
  128.0528 191438.6 189
  129.0371 22634.9 22
  134.0964 97396.6 96
  135.0263 28465.5 28
  135.1041 129533.9 127
  136.0214 55845.5 55
  136.0347 14394.4 14
  137.0292 119333 117
  138.0371 472870.3 467
  139.0446 11977.8 11
  140.0528 40685.5 40
  150.0371 166669.3 164
  151.0448 49734.5 49
  151.0573 61799.9 61
  152.0164 318536.9 314
  152.0528 463037.8 457
  153.0241 201044.6 198
  153.0606 103892.2 102
  154.0318 46160.3 45
  154.0686 33820.4 33
  166.0318 58699 57
  166.0684 41521.9 41
  167.0764 27316.5 26
  168.0841 309216.8 305
  186.0145 23926.6 23
