ACCESSION: EA025412
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  58.9949 1 C2H3S+ 58.995 -1.65
  65.0384 1 C5H5+ 65.0386 -3.18
  67.0541 1 C5H7+ 67.0542 -1.29
  73.0648 1 C4H9O+ 73.0648 -0.43
  76.9788 1 C2H2ClO+ 76.9789 -0.5
  77.0386 1 C6H5+ 77.0386 0.56
  78.0465 1 C6H6+ 78.0464 1
  79.0542 1 C6H7+ 79.0542 -0.34
  85.0107 1 C4H5S+ 85.0106 0.38
  91.0542 1 C7H7+ 91.0542 -0.07
  93.0698 1 C7H9+ 93.0699 -0.82
  94.065 1 C6H8N+ 94.0651 -0.91
  95.0729 1 C6H9N+ 95.073 -0.64
  97.0106 1 C5H5S+ 97.0106 -0.39
  99.0263 1 C5H7S+ 99.0263 -0.38
  101.0418 1 C5H9S+ 101.0419 -1.36
  104.0492 1 C7H6N+ 104.0495 -2.46
  105.0573 1 C7H7N+ 105.0573 0.28
  106.0653 1 C7H8N+ 106.0651 1.27
  107.0851 1 C8H11+ 107.0855 -3.89
  108.0807 1 C7H10N+ 108.0808 -0.61
  110.0185 1 C6H6S+ 110.0185 0.52
  111.0263 1 C6H7S+ 111.0263 -0.16
  112.0218 1 C5H6NS+ 112.0215 2.44
  112.0341 1 C6H8S+ 112.0341 -0.29
  113.0294 1 C5H7NS+ 113.0294 0.25
  113.0419 1 C6H9S+ 113.0419 -0.25
  117.0572 1 C8H7N+ 117.0573 -1.03
  117.0698 1 C9H9+ 117.0699 -0.91
  118.0653 1 C8H8N+ 118.0651 1.56
  119.0728 1 C8H9N+ 119.073 -1.43
  120.0808 1 C8H10N+ 120.0808 0.45
  122.0964 1 C8H12N+ 122.0964 -0.29
  123.0262 1 C7H7S+ 123.0263 -0.47
  124.0217 1 C6H6NS+ 124.0215 1.64
  124.034 1 C7H8S+ 124.0341 -0.67
  125.0294 1 C6H7NS+ 125.0294 0.15
  125.0419 1 C7H9S+ 125.0419 -0.22
  126.0372 1 C6H8NS+ 126.0372 -0.29
  127.0212 1 C6H7OS+ 127.0212 -0.25
  127.045 1 C6H9NS+ 127.045 -0.33
  127.0575 1 C7H11S+ 127.0576 -0.45
  128.0528 1 C6H10NS+ 128.0528 -0.6
  129.0367 1 C6H9OS+ 129.0369 -1.57
  134.0964 1 C9H12N+ 134.0964 -0.27
  135.1042 1 C9H13N+ 135.1043 -0.3
  136.0217 1 C7H6NS+ 136.0215 1.35
  136.0341 1 C8H8S+ 136.0341 -0.53
  137.0293 1 C7H7NS+ 137.0294 -0.52
  138.0371 1 C7H8NS+ 138.0372 -0.48
  139.0449 1 C7H9NS+ 139.045 -0.59
  139.0577 1 C8H11S+ 139.0576 0.88
  140.0527 1 C7H10NS+ 140.0528 -1.19
  144.9874 1 C6H6ClS+ 144.9873 0.31
  149.0421 1 C9H9S+ 149.0419 1.09
  150.0371 1 C8H8NS+ 150.0372 -0.58
  151.045 1 C8H9NS+ 151.045 -0.01
  151.0575 1 C9H11S+ 151.0576 -0.45
  152.0163 1 C7H6NOS+ 152.0165 -0.93
  152.0528 1 C8H10NS+ 152.0528 -0.37
  153.0242 1 C7H7NOS+ 153.0243 -0.43
  153.0606 1 C8H11NS+ 153.0607 -0.53
  154.0321 1 C7H8NOS+ 154.0321 -0.01
  154.0683 1 C8H12NS+ 154.0685 -1.34
  158.0365 1 C7H9ClNO+ 158.0367 -1.25
  159.0031 1 C7H8ClS+ 159.003 1.04
  166.0321 1 C8H8NOS+ 166.0321 0.05
  166.0684 1 C9H12NS+ 166.0685 -0.34
  167.0762 1 C9H13NS+ 167.0763 -0.49
  168.0841 1 C9H14NS+ 168.0841 -0.1
  171.9986 1 C7H7ClNS+ 171.9982 1.95
  174.014 1 C7H9ClNS+ 174.0139 0.89
  186.0139 1 C8H9ClNS+ 186.0139 0.03
  202.0088 1 C8H9ClNOS+ 202.0088 0.2
  203.0166 1 C8H10ClNOS+ 203.0166 -0.12
  204.0239 1 C11H8O2S+ 204.024 -0.11
  244.0556 1 C11H15ClNOS+ 244.0557 -0.73
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  58.9949 33219.5 25
  65.0384 6254.8 4
  67.0541 20275.8 15
  73.0648 98932.3 76
  76.9788 66679.1 51
  77.0386 20004.7 15
  78.0465 10445.9 8
  79.0542 23392.4 18
  85.0107 10634.8 8
  91.0542 25289.4 19
  93.0698 29933 23
  94.065 58050.9 44
  95.0729 92043.8 71
  97.0106 26716.4 20
  99.0263 54010.1 41
  101.0418 21225.9 16
  104.0492 11834.1 9
  105.0573 21086 16
  106.0653 8714.2 6
  107.0851 9153.4 7
  108.0807 45436.2 35
  110.0185 13749.3 10
  111.0263 1017253.9 786
  112.0218 10855.7 8
  112.0341 67276.9 52
  113.0294 19170.5 14
  113.0419 83312.8 64
  117.0572 19364.4 14
  117.0698 32676.7 25
  118.0653 13008.8 10
  119.0728 17515.4 13
  120.0808 79466.2 61
  122.0964 19522.5 15
  123.0262 27163.4 20
  124.0217 12872.2 9
  124.034 55324.7 42
  125.0294 29049.3 22
  125.0419 133374.5 103
  126.0372 683364.4 528
  127.0212 34909.1 26
  127.045 81276.6 62
  127.0575 50016.6 38
  128.0528 222616.7 172
  129.0367 45252.8 34
  134.0964 79381.5 61
  135.1042 153931.9 118
  136.0217 14688.6 11
  136.0341 13900.1 10
  137.0293 106655.2 82
  138.0371 336502.6 260
  139.0449 9538.3 7
  139.0577 19859.9 15
  140.0527 48248.2 37
  144.9874 7263.6 5
  149.0421 12575.6 9
  150.0371 165910.5 128
  151.045 42532.4 32
  151.0575 141611.1 109
  152.0163 121759.6 94
  152.0528 435407.4 336
  153.0242 263175.6 203
  153.0606 123318.3 95
  154.0321 60534.7 46
  154.0683 33433.3 25
  158.0365 19297.5 14
  159.0031 10302.8 7
  166.0321 78111.6 60
  166.0684 73281.7 56
  167.0762 113177.4 87
  168.0841 1292455.2 999
  171.9986 14109.3 10
  174.014 12289.7 9
  186.0139 110046.7 85
  202.0088 23110.3 17
  203.0166 45501.1 35
  204.0239 25332.7 19
  244.0556 159841.3 123
