ACCESSION: MSBNK-Eawag-EQ311704
RECORD_TITLE: Pretilachlor; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3117
CH$NAME: Pretilachlor
CH$NAME: 2-chloranyl-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)ethanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H26ClNO2
CH$EXACT_MASS: 311.16521
CH$SMILES: ClCC(=O)N(c1c(cccc1CC)CC)CCOCCC
CH$IUPAC: InChI=1S/C17H26ClNO2/c1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h7-9H,4-6,10-13H2,1-3H3
CH$LINK: CAS
51218-49-6
CH$LINK: KEGG
C14517
CH$LINK: PUBCHEM
CID:91644
CH$LINK: INCHIKEY
YLPGTOIOYRQOHV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82747
CH$LINK: COMPTOX
DTXSID8058112
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 312.173
MS$FOCUSED_ION: PRECURSOR_M/Z 312.1725
MS$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 1.9.6
PK$SPLASH: splash10-0fba-0930000000-a2acf8fdf516c0030748
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9997 C2H4Cl+ 1 62.9996 1.68
75.9949 C2H3ClN+ 1 75.9949 0.88
76.9789 C2H2ClO+ 1 76.9789 0.54
79.0542 C6H7+ 1 79.0542 0.17
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 -0.07
95.0491 C6H7O+ 1 95.0491 -0.22
103.0541 C8H7+ 1 103.0542 -0.84
104.0262 C4H7ClN+ 1 104.0262 0.35
105.0699 C8H9+ 1 105.0699 0.41
106.0653 C7H8N+ 1 106.0651 1.74
117.0573 C8H7N+ 1 117.0573 0.17
117.0698 C9H9+ 1 117.0699 -0.31
118.0651 C8H8N+ 1 118.0651 0.12
119.0729 C8H9N+ 1 119.073 -0.59
119.0855 C9H11+ 1 119.0855 -0.31
120.0808 C8H10N+ 1 120.0808 0.2
121.0648 C8H9O+ 2 121.0648 -0.09
129.0699 C10H9+ 1 129.0699 0.1
130.0652 C9H8N+ 1 130.0651 0.57
131.0732 C9H9N+ 1 131.073 1.67
131.0857 C10H11+ 1 131.0855 1.09
132.0809 C9H10N+ 1 132.0808 0.79
133.1013 C10H13+ 1 133.1012 0.78
134.0965 C9H12N+ 1 134.0964 0.7
143.0729 C10H9N+ 1 143.073 -0.35
144.0809 C10H10N+ 1 144.0808 0.72
145.0887 C10H11N+ 1 145.0886 0.48
146.0965 C10H12N+ 1 146.0964 0.64
147.1043 C10H13N+ 1 147.1043 0.47
148.1121 C10H14N+ 1 148.1121 0.1
157.0884 C11H11N+ 1 157.0886 -1.53
158.0966 C11H12N+ 1 158.0964 0.79
159.1044 C11H13N+ 1 159.1043 1.19
160.1122 C11H14N+ 1 160.1121 0.46
161.12 C11H15N+ 1 161.1199 0.74
170.0367 C8H9ClNO+ 2 170.0367 -0.4
170.0966 C12H12N+ 1 170.0964 1.02
171.1039 C12H13N+ 1 171.1043 -1.93
172.1121 C12H14N+ 1 172.1121 0.31
173.1201 C12H15N+ 1 173.1199 1.15
174.0913 C11H12NO+ 1 174.0913 -0.29
174.1279 C12H16N+ 1 174.1277 1.11
175.1354 C12H17N+ 1 175.1356 -0.69
176.1435 C12H18N+ 1 176.1434 0.59
180.0574 C10H11ClN+ 2 180.0575 -0.24
182.0735 C10H13ClN+ 2 182.0731 2.07
188.1071 C12H14NO+ 1 188.107 0.48
188.1431 C13H18N+ 1 188.1434 -1.36
196.0526 C10H11ClNO+ 2 196.0524 1.44
198.0678 C10H13ClNO+ 2 198.068 -1.05
202.1227 C13H16NO+ 1 202.1226 0.24
206.0733 C12H13ClN+ 2 206.0731 1.05
208.089 C12H15ClN+ 2 208.0888 1.14
210.1047 C12H17ClN+ 2 210.1044 1.41
216.1386 C14H18NO+ 1 216.1383 1.29
224.0839 C12H15ClNO+ 2 224.0837 0.9
224.1203 C13H19ClN+ 2 224.1201 1.14
234.105 C14H17ClN+ 2 234.1044 2.38
252.1151 C14H19ClNO+ 2 252.115 0.68
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
62.9997 321278.8 1
75.9949 1004180.9 4
76.9789 12838578.9 63
79.0542 1982382.5 9
91.0542 5431862.2 26
93.0699 892134.7 4
95.0491 827199.2 4
103.0541 1739418.6 8
104.0262 833557.2 4
105.0699 32464628.5 159
106.0653 669775.2 3
117.0573 3441427.5 16
117.0698 838420.7 4
118.0651 34664113.4 170
119.0729 1956701.7 9
119.0855 684343.2 3
120.0808 11007116.2 54
121.0648 1758124.1 8
129.0699 632416.2 3
130.0652 3864979.9 18
131.0732 1757721.3 8
131.0857 2165113.5 10
132.0809 8783411.9 43
133.1013 2069475.3 10
134.0965 2321593.3 11
143.0729 621562.5 3
144.0809 5074534.2 24
145.0887 10558470.7 51
146.0965 28391506.9 139
147.1043 60078078.4 294
148.1121 29133665.6 142
157.0884 210593.5 1
158.0966 1839338.6 9
159.1044 1651393.6 8
160.1122 27990863.3 137
161.12 886811 4
170.0367 389591.8 1
170.0966 249987.4 1
171.1039 240049.6 1
172.1121 3613617.9 17
173.1201 648163.5 3
174.0913 1066731.6 5
174.1279 5771451 28
175.1354 1413278.6 6
176.1435 203563970 999
180.0574 680254.7 3
182.0735 1261937.9 6
188.1071 7648552.2 37
188.1431 397695.5 1
196.0526 941507.4 4
198.0678 1471154.6 7
202.1227 3004836.6 14
206.0733 668657 3
208.089 734925.1 3
210.1047 270659 1
216.1386 995481.4 4
224.0839 1633536.2 8
224.1203 3873028.3 19
234.105 332391.7 1
252.1151 187103192.5 918
//
