ACCESSION: MSBNK-Eawag-EA253611
RECORD_TITLE: Dimethachlor OXA; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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$LINK: CHEMSPIDER
28290253
CH$LINK: COMPTOX
DTXSID80891458
CH$LINK: INCHIKEY
MHGMSAFPNAKIRZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:86290105
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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: splash10-001j-0910000000-37bb126ca9cff738c213
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.21
91.0542 C7H7+ 1 91.0542 -0.18
93.07 C7H9+ 1 93.0699 0.89
103.0543 C8H7+ 1 103.0542 0.61
105.07 C8H9+ 1 105.0699 0.7
106.0649 C7H8N+ 1 106.0651 -1.75
106.0778 C8H10+ 1 106.0777 0.64
107.0855 C8H11+ 1 107.0855 0.03
115.0543 C9H7+ 1 115.0542 0.99
116.0623 C9H8+ 1 116.0621 2.23
117.0574 C8H7N+ 1 117.0573 0.59
118.0651 C8H8N+ 1 118.0651 0.12
119.0604 C7H7N2+ 1 119.0604 0.13
119.0855 C9H11+ 1 119.0855 0.2
120.0807 C8H10N+ 1 120.0808 -0.21
121.0649 C8H9O+ 1 121.0648 1.15
121.0886 C8H11N+ 1 121.0886 0.16
121.1014 C9H13+ 1 121.1012 1.93
123.0806 C8H11O+ 1 123.0804 1.45
129.0701 C10H9+ 1 129.0699 1.58
130.0652 C9H8N+ 1 130.0651 0.26
131.073 C9H9N+ 1 131.073 0.53
131.0856 C10H11+ 1 131.0855 0.63
132.0808 C9H10N+ 1 132.0808 0.41
133.0523 C8H7NO+ 1 133.0522 1.01
133.0761 C8H9N2+ 1 133.076 0.79
133.0886 C9H11N+ 1 133.0886 -0.23
134.0963 C9H12N+ 1 134.0964 -1.16
143.0731 C10H9N+ 1 143.073 1.39
144.0804 C10H10N+ 1 144.0808 -2.89
146.0965 C10H12N+ 1 146.0964 0.3
147.1043 C10H13N+ 1 147.1043 0.2
148.0758 C9H10NO+ 1 148.0757 0.94
148.1121 C10H14N+ 1 148.1121 0.1
149.0596 C9H9O2+ 1 149.0597 -0.51
158.0967 C11H12N+ 1 158.0964 1.99
164.1068 C10H14NO+ 1 164.107 -1.04
174.0914 C11H12NO+ 1 174.0913 0.17
176.107 C11H14NO+ 1 176.107 0.05
178.1224 C11H16NO+ 1 178.1226 -1.18
192.102 C11H14NO2+ 1 192.1019 0.44
220.0969 C12H14NO3+ 1 220.0968 0.27
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
79.0542 93362.7 23
91.0542 269033.4 66
93.07 29844.8 7
103.0543 127251.9 31
105.07 1909332.6 470
106.0649 16346.5 4
106.0778 300966.7 74
107.0855 782972.3 193
115.0543 12796.8 3
116.0623 28734.3 7
117.0574 490288.8 120
118.0651 659127.1 162
119.0604 33048.4 8
119.0855 110067.9 27
120.0807 301302.3 74
121.0649 38232.6 9
121.0886 20895.2 5
121.1014 28970 7
123.0806 12133.9 2
129.0701 35397.5 8
130.0652 183768.7 45
131.073 1077181.4 265
131.0856 158386.2 39
132.0808 4052157.4 999
133.0523 53599.3 13
133.0761 64738 15
133.0886 970453.6 239
134.0963 25382.5 6
143.0731 38274.2 9
144.0804 8925.3 2
146.0965 1008054.1 248
147.1043 57921.8 14
148.0758 284206.7 70
148.1121 3433270.6 846
149.0596 44210.1 10
158.0967 48363.6 11
164.1068 25284.5 6
174.0914 53790.5 13
176.107 406054 100
178.1224 62880.5 15
192.102 95405.6 23
220.0969 2544715.2 627
//
