ACCESSION: MSBNK-Eawag-EA253613
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2536
CH$NAME: Dimethachlor OXA
CH$NAME: 2-[(2,6-dimethylphenyl)(2-methoxyethyl)amino]-2-oxo-acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H17NO4
CH$EXACT_MASS: 251.1158
CH$SMILES: Cc1cccc(C)c1N(CCOC)C(=O)C(O)=O
CH$IUPAC: InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)
CH$LINK: CAS
1086384-49-7
CH$LINK: INCHIKEY
MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
28290253
CH$LINK: COMPTOX
DTXSID80891458
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 252.1226
MS$FOCUSED_ION: PRECURSOR_M/Z 252.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-05o0-1900000000-4eacbf91d7ac36ea3373
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 0.69
79.0543 C6H7+ 1 79.0542 0.42
91.0542 C7H7+ 1 91.0542 -0.07
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.01
103.0543 C8H7+ 1 103.0542 0.61
104.0495 C7H6N+ 1 104.0495 0.43
104.062 C8H8+ 1 104.0621 -0.02
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.6
106.0653 C7H8N+ 1 106.0651 1.45
106.0777 C8H10+ 1 106.0777 -0.11
107.0729 C7H9N+ 1 107.073 -0.1
107.0855 C8H11+ 1 107.0855 -0.16
109.0647 C7H9O+ 1 109.0648 -0.93
115.0543 C9H7+ 1 115.0542 0.29
116.0622 C9H8+ 1 116.0621 0.93
117.0573 C8H7N+ 1 117.0573 0.25
118.0651 C8H8N+ 1 118.0651 -0.05
119.049 C8H7O+ 1 119.0491 -0.77
119.0603 C7H7N2+ 1 119.0604 -0.37
119.0856 C9H11+ 1 119.0855 0.78
120.0808 C8H10N+ 1 120.0808 -0.05
121.0648 C8H9O+ 1 121.0648 -0.26
121.0885 C8H11N+ 1 121.0886 -0.91
123.0803 C8H11O+ 1 123.0804 -1.23
129.0696 C10H9+ 1 129.0699 -1.91
130.0651 C9H8N+ 1 130.0651 0.19
131.073 C9H9N+ 1 131.073 0.3
132.0808 C9H10N+ 1 132.0808 0.18
133.0523 C8H7NO+ 1 133.0522 0.64
133.0759 C8H9N2+ 1 133.076 -1.01
133.0886 C9H11N+ 1 133.0886 -0.01
134.0963 C9H12N+ 1 134.0964 -1.01
143.0728 C10H9N+ 1 143.073 -0.84
146.0601 C9H8NO+ 1 146.06 0.2
146.0966 C10H12N+ 1 146.0964 0.92
147.1035 C10H13N+ 1 147.1043 -4.97
148.0755 C9H10NO+ 1 148.0757 -1.56
148.1121 C10H14N+ 1 148.1121 0.43
149.0597 C9H9O2+ 1 149.0597 0.16
196.0717 C8H10N3O3+ 1 196.0717 0.01
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
77.0386 275611.3 129
79.0543 770093.6 362
91.0542 826736.1 388
93.0699 53696.9 25
95.0491 33399.3 15
103.0543 719019.6 338
104.0495 26431.3 12
104.062 17695.6 8
105.0448 159687.6 75
105.0699 2124097.3 999
106.0653 20703.2 9
106.0777 222748.4 104
107.0729 28841.6 13
107.0855 129637.4 60
109.0647 9244.3 4
115.0543 33147.4 15
116.0622 48147.4 22
117.0573 1394657.4 655
118.0651 1068504.3 502
119.049 11541.1 5
119.0603 59426.6 27
119.0856 55877.5 26
120.0808 229965.2 108
121.0648 31249.2 14
121.0885 32449.3 15
123.0803 9043.2 4
129.0696 12172.9 5
130.0651 660877.2 310
131.073 966221.3 454
132.0808 1495212.8 703
133.0523 68917.6 32
133.0759 20163.6 9
133.0886 346746.2 163
134.0963 21473.2 10
143.0728 19851.3 9
146.0601 18874.8 8
146.0966 102486.9 48
147.1035 12088.7 5
148.0755 19523.5 9
148.1121 249673.7 117
149.0597 13061 6
196.0717 13358.9 6
//
