ACCESSION: EA025405
RECORD_TITLE: Dimethenamid-P; LC-ESI-ITFT; MS2; 60%; 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 60 % (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 -0.81
  73.0648 1 C4H9O+ 73.0648 -0.02
  76.9788 1 C2H2ClO+ 76.9789 -0.24
  91.0542 1 C7H7+ 91.0542 -0.73
  93.0699 1 C7H9+ 93.0699 0.57
  94.0649 1 C6H8N+ 94.0651 -2.19
  95.073 1 C6H9N+ 95.073 0.41
  97.0104 1 C5H5S+ 97.0106 -2.66
  99.0262 1 C5H7S+ 99.0263 -1.09
  108.0804 1 C7H10N+ 108.0808 -3.01
  111.0263 1 C6H7S+ 111.0263 0.47
  112.0338 1 C6H8S+ 112.0341 -2.79
  113.0419 1 C6H9S+ 113.0419 -0.07
  120.0811 1 C8H10N+ 120.0808 2.87
  123.0266 1 C7H7S+ 123.0263 2.05
  124.0342 1 C7H8S+ 124.0341 0.46
  125.042 1 C7H9S+ 125.0419 0.1
  126.0372 1 C6H8NS+ 126.0372 0.26
  127.0451 1 C6H9NS+ 127.045 0.62
  127.0575 1 C7H11S+ 127.0576 -0.53
  128.053 1 C6H10NS+ 128.0528 1.04
  129.0369 1 C6H9OS+ 129.0369 -0.02
  134.0962 1 C9H12N+ 134.0964 -1.31
  135.1043 1 C9H13N+ 135.1043 -0.01
  137.0291 1 C7H7NS+ 137.0294 -2.06
  138.0373 1 C7H8NS+ 138.0372 0.6
  139.0573 1 C8H11S+ 139.0576 -2.5
  140.0528 1 C7H10NS+ 140.0528 -0.33
  149.0416 1 C9H9S+ 149.0419 -2.13
  150.0373 1 C8H8NS+ 150.0372 0.82
  151.0443 1 C8H9NS+ 151.045 -4.65
  151.0577 1 C9H11S+ 151.0576 0.61
  152.0164 1 C7H6NOS+ 152.0165 -0.34
  152.053 1 C8H10NS+ 152.0528 0.74
  153.0243 1 C7H7NOS+ 153.0243 0.02
  153.0608 1 C8H11NS+ 153.0607 0.71
  154.0323 1 C7H8NOS+ 154.0321 1.03
  154.0691 1 C8H12NS+ 154.0685 4.11
  166.0322 1 C8H8NOS+ 166.0321 0.59
  166.0684 1 C9H12NS+ 166.0685 -0.4
  167.0764 1 C9H13NS+ 167.0763 0.53
  168.0843 1 C9H14NS+ 168.0841 1.03
  174.0142 1 C7H9ClNS+ 174.0139 2.04
  186.0141 1 C8H9ClNS+ 186.0139 1
  202.0088 1 C8H9ClNOS+ 202.0088 0.1
  203.0165 1 C8H10ClNOS+ 203.0166 -0.36
  204.0241 1 C11H8O2S+ 204.024 0.63
  244.0557 1 C11H15ClNOS+ 244.0557 0.04
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.995 21272.5 5
  73.0648 152587.2 42
  76.9788 70845.8 19
  91.0542 12932.4 3
  93.0699 31786.4 8
  94.0649 18112.5 5
  95.073 41050.4 11
  97.0104 11124.3 3
  99.0262 24883.4 6
  108.0804 28970.8 8
  111.0263 832550.8 231
  112.0338 11870.3 3
  113.0419 55453 15
  120.0811 16802.5 4
  123.0266 12401.1 3
  124.0342 46871 13
  125.042 102499 28
  126.0372 291284.5 80
  127.0451 45307.7 12
  127.0575 40244.7 11
  128.053 187727.2 52
  129.0369 60193.8 16
  134.0962 40147.8 11
  135.1043 124649.3 34
  137.0291 63256 17
  138.0373 154099.6 42
  139.0573 21827.3 6
  140.0528 59629.3 16
  149.0416 13456.4 3
  150.0373 126731.7 35
  151.0443 22067.6 6
  151.0577 240966 66
  152.0164 68534.7 19
  152.053 277612.6 77
  153.0243 195961.2 54
  153.0608 55943.4 15
  154.0323 48933 13
  154.0691 22040.9 6
  166.0322 96774.1 26
  166.0684 114262.9 31
  167.0764 310930 86
  168.0843 3594092.1 999
  174.0142 13690.7 3
  186.0141 251413.2 69
  202.0088 58220.3 16
  203.0165 159695 44
  204.0241 75590.2 21
  244.0557 1872314.2 520
