ACCESSION: EA025406
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  58.9949 1 C2H3S+ 58.995 -1.48
  65.0387 1 C5H5+ 65.0386 1.44
  67.0542 1 C5H7+ 67.0542 -0.4
  73.0649 1 C4H9O+ 73.0648 0.94
  76.979 1 C2H2ClO+ 76.9789 2.22
  77.0388 1 C6H5+ 77.0386 3.42
  79.0545 1 C6H7+ 79.0542 3.46
  85.0107 1 C4H5S+ 85.0106 0.15
  91.0542 1 C7H7+ 91.0542 -0.07
  93.0699 1 C7H9+ 93.0699 0.47
  94.0652 1 C6H8N+ 94.0651 0.9
  95.073 1 C6H9N+ 95.073 0.73
  97.0106 1 C5H5S+ 97.0106 -0.9
  99.0264 1 C5H7S+ 99.0263 0.83
  101.0422 1 C5H9S+ 101.0419 2.79
  104.0497 1 C7H6N+ 104.0495 1.87
  105.0443 1 C6H5N2+ 105.0447 -3.76
  105.0573 1 C7H7N+ 105.0573 0.37
  108.0808 1 C7H10N+ 108.0808 0.59
  111.0264 1 C6H7S+ 111.0263 1.19
  112.0341 1 C6H8S+ 112.0341 -0.2
  113.0297 1 C5H7NS+ 113.0294 2.99
  113.042 1 C6H9S+ 113.0419 0.55
  117.0576 1 C8H7N+ 117.0573 2.56
  117.07 1 C9H9+ 117.0699 1.48
  118.0653 1 C8H8N+ 118.0651 1.82
  118.0774 1 C9H10+ 118.0777 -2.72
  119.073 1 C8H9N+ 119.073 0.41
  120.0808 1 C8H10N+ 120.0808 -0.13
  122.0965 1 C8H12N+ 122.0964 0.2
  123.0266 1 C7H7S+ 123.0263 2.38
  124.021 1 C6H6NS+ 124.0215 -4.65
  124.0342 1 C7H8S+ 124.0341 0.95
  125.0294 1 C6H7NS+ 125.0294 0.15
  125.0421 1 C7H9S+ 125.0419 1.22
  126.0373 1 C6H8NS+ 126.0372 0.58
  127.0211 1 C6H7OS+ 127.0212 -1.12
  127.0452 1 C6H9NS+ 127.045 1.09
  127.0576 1 C7H11S+ 127.0576 0.1
  128.053 1 C6H10NS+ 128.0528 1.04
  129.0369 1 C6H9OS+ 129.0369 0.68
  134.0965 1 C9H12N+ 134.0964 0.55
  135.1043 1 C9H13N+ 135.1043 0.07
  136.0213 1 C7H6NS+ 136.0215 -1.67
  136.0346 1 C8H8S+ 136.0341 3.36
  137.0295 1 C7H7NS+ 137.0294 0.64
  138.0373 1 C7H8NS+ 138.0372 0.6
  140.053 1 C7H10NS+ 140.0528 1.31
  149.0413 1 C9H9S+ 149.0419 -4.14
  150.0372 1 C8H8NS+ 150.0372 0.22
  151.0448 1 C8H9NS+ 151.045 -1.2
  151.0578 1 C9H11S+ 151.0576 1.4
  152.0167 1 C7H6NOS+ 152.0165 1.77
  152.053 1 C8H10NS+ 152.0528 0.94
  153.0244 1 C7H7NOS+ 153.0243 0.81
  153.0607 1 C8H11NS+ 153.0607 0.32
  154.0323 1 C7H8NOS+ 154.0321 0.97
  154.0686 1 C8H12NS+ 154.0685 0.41
  159.0037 1 C7H8ClS+ 159.003 4.56
  166.0323 1 C8H8NOS+ 166.0321 0.96
  166.0687 1 C9H12NS+ 166.0685 1.22
  167.0764 1 C9H13NS+ 167.0763 0.59
  168.0843 1 C9H14NS+ 168.0841 1.09
  171.9983 1 C7H7ClNS+ 171.9982 0.5
  186.0139 1 C8H9ClNS+ 186.0139 -0.02
  202.0096 1 C8H9ClNOS+ 202.0088 4.06
  203.0168 1 C8H10ClNOS+ 203.0166 1.06
  204.0243 1 C8H11ClNOS+ 204.0244 -0.73
  244.0564 1 C11H15ClNOS+ 244.0557 2.71
  276.0831 1 C12H19ClNO2S+ 276.082 3.97
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  58.9949 35127.4 23
  65.0387 17929.5 12
  67.0542 36461.4 24
  73.0649 117384.2 79
  76.979 57582.2 39
  77.0388 33149.4 22
  79.0545 24707 16
  85.0107 15898.2 10
  91.0542 23597.5 16
  93.0699 56573.6 38
  94.0652 61609 41
  95.073 114759.5 78
  97.0106 29023.3 19
  99.0264 48512.2 32
  101.0422 20856.9 14
  104.0497 12361.4 8
  105.0443 9969.8 6
  105.0573 20982.6 14
  108.0808 55354.8 37
  111.0264 1110478.1 755
  112.0341 74327.6 50
  113.0297 24857.7 16
  113.042 91007.1 61
  117.0576 16156.8 10
  117.07 35345.9 24
  118.0653 22956.6 15
  118.0774 10068.4 6
  119.073 12004.9 8
  120.0808 87338.4 59
  122.0965 25190.5 17
  123.0266 19689.6 13
  124.021 18858.9 12
  124.0342 63411.9 43
  125.0294 35086.3 23
  125.0421 129513.1 88
  126.0373 837084.3 569
  127.0211 32717.2 22
  127.0452 90393.8 61
  127.0576 56412.9 38
  128.053 279326.8 189
  129.0369 33955.1 23
  134.0965 93357.4 63
  135.1043 185189.8 125
  136.0213 16327.9 11
  136.0346 13058.2 8
  137.0295 140767.8 95
  138.0373 390911.4 265
  140.053 56741.1 38
  149.0413 20376.3 13
  150.0372 194189.6 132
  151.0448 42995.1 29
  151.0578 169897.8 115
  152.0167 148623.9 101
  152.053 508984.5 346
  153.0244 295529 200
  153.0607 147922.2 100
  154.0323 60468.4 41
  154.0686 35496.1 24
  159.0037 18196.9 12
  166.0323 76469.3 51
  166.0687 78119.1 53
  167.0764 143177.6 97
  168.0843 1469279 999
  171.9983 16579.8 11
  186.0139 151351.5 102
  202.0096 14639.7 9
  203.0168 67309.5 45
  204.0243 16805.1 11
  244.0564 198792 135
  276.0831 20412.7 13
