ACCESSION: MSBNK-Eawag-EQ311705
RECORD_TITLE: Pretilachlor; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-002b-0900000000-b21adec6b2ac7f21b934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9998 C2H4Cl+ 1 62.9996 2.63
65.0386 C5H5+ 1 65.0386 0.51
75.9949 C2H3ClN+ 1 75.9949 0.09
76.9789 C2H2ClO+ 1 76.9789 0.67
77.0385 C6H5+ 1 77.0386 -0.73
79.0543 C6H7+ 1 79.0542 0.55
90.0106 C3H5ClN+ 1 90.0105 0.96
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.25
94.0652 C6H8N+ 1 94.0651 0.26
95.0492 C6H7O+ 2 95.0491 0.41
103.0543 C8H7+ 1 103.0542 0.42
104.0264 C4H7ClN+ 1 104.0262 2.56
104.0622 C8H8+ 1 104.0621 1.23
105.07 C8H9+ 1 105.0699 0.7
106.0652 C7H8N+ 1 106.0651 0.42
115.0542 C9H7+ 1 115.0542 0.12
116.062 C9H8+ 1 116.0621 -0.7
117.0573 C8H7N+ 1 117.0573 -0.01
117.0699 C9H9+ 1 117.0699 0.11
118.0651 C8H8N+ 1 118.0651 0.12
119.073 C8H9N+ 1 119.073 0.41
119.0856 C9H11+ 1 119.0855 0.7
120.0808 C8H10N+ 1 120.0808 0.37
121.0648 C8H9O+ 2 121.0648 0.15
122.0965 C8H12N+ 1 122.0964 0.2
128.062 C10H8+ 1 128.0621 -0.72
129.0698 C10H9+ 1 129.0699 -0.28
130.0653 C9H8N+ 1 130.0651 1.11
131.0731 C9H9N+ 1 131.073 0.91
131.0856 C10H11+ 1 131.0855 0.41
132.0808 C9H10N+ 1 132.0808 0.41
133.0885 C9H11N+ 1 133.0886 -0.46
133.1011 C10H13+ 1 133.1012 -0.35
134.0964 C9H12N+ 1 134.0964 -0.27
143.0731 C10H9N+ 1 143.073 0.76
144.0809 C10H10N+ 1 144.0808 0.93
145.0888 C10H11N+ 1 145.0886 1.03
146.0601 C9H8NO+ 1 146.06 0.68
146.0966 C10H12N+ 1 146.0964 0.99
147.1043 C10H13N+ 1 147.1043 0.47
148.1121 C10H14N+ 1 148.1121 0.1
149.0962 C10H13O+ 2 149.0961 1.06
153.0466 C9H10Cl+ 1 153.0466 0.56
156.081 C11H10N+ 1 156.0808 1.5
157.0886 C11H11N+ 1 157.0886 -0.2
158.0966 C11H12N+ 1 158.0964 0.98
159.1043 C11H13N+ 1 159.1043 0.18
160.1122 C11H14N+ 1 160.1121 0.53
161.0834 C10H11NO+ 1 161.0835 -0.53
161.1199 C11H15N+ 1 161.1199 0.12
162.1277 C11H16N+ 1 162.1277 -0.04
170.0368 C8H9ClNO+ 2 170.0367 0.19
170.0967 C12H12N+ 1 170.0964 1.38
171.1043 C12H13N+ 1 171.1043 0.46
172.1121 C12H14N+ 1 172.1121 0.2
173.1201 C12H15N+ 1 173.1199 0.92
174.0913 C11H12NO+ 1 174.0913 -0.4
174.1279 C12H16N+ 1 174.1277 1
175.1356 C12H17N+ 1 175.1356 0.22
176.1435 C12H18N+ 1 176.1434 0.53
178.0417 C10H9ClN+ 2 178.0418 -0.47
180.058 C10H11ClN+ 1 180.0575 3.26
182.0731 C10H13ClN+ 2 182.0731 0.15
188.1071 C12H14NO+ 1 188.107 0.85
196.0526 C10H11ClNO+ 2 196.0524 1.44
198.068 C10H13ClNO+ 2 198.068 -0.24
202.1227 C13H16NO+ 1 202.1226 0.39
206.0735 C12H13ClN+ 2 206.0731 2.12
216.1385 C14H18NO+ 1 216.1383 1.11
224.0839 C12H15ClNO+ 2 224.0837 1.08
224.1204 C13H19ClN+ 2 224.1201 1.32
234.1044 C14H17ClN+ 2 234.1044 -0.14
252.1152 C14H19ClNO+ 2 252.115 0.76
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
62.9998 312339.3 2
65.0386 288036.4 2
75.9949 1142250.5 9
76.9789 15262832 131
77.0385 833802.3 7
79.0543 9361714.5 80
90.0106 333623.5 2
91.0543 14743254.4 127
93.0699 1990616 17
94.0652 731777.5 6
95.0492 3347809.7 28
103.0543 6220531.2 53
104.0264 182181.5 1
104.0622 227629.4 1
105.07 60958360.6 526
106.0652 1701264.8 14
115.0542 371274.5 3
116.062 286914 2
117.0573 7972050.9 68
117.0699 1820827.6 15
118.0651 38356144.8 331
119.073 6175941.6 53
119.0856 709188.6 6
120.0808 23993854.8 207
121.0648 2581614.5 22
122.0965 254058 2
128.062 159314.8 1
129.0698 810460.7 7
130.0653 10555150 91
131.0731 6997570.8 60
131.0856 2658632.7 22
132.0808 48925651.2 422
133.0885 303346 2
133.1011 1787153.9 15
134.0964 4186915.4 36
143.0731 1021507.2 8
144.0809 10157363.4 87
145.0888 9667196.4 83
146.0601 975456.8 8
146.0966 18914611.9 163
147.1043 115560383.5 999
148.1121 31956742.9 276
149.0962 313708.1 2
153.0466 712962.3 6
156.081 683429.6 5
157.0886 966429 8
158.0966 3405035.1 29
159.1043 1398415.7 12
160.1122 39847762 344
161.0834 206301.2 1
161.1199 701521 6
162.1277 187222.9 1
170.0368 1418623 12
170.0967 353628.5 3
171.1043 177578.3 1
172.1121 2999859.6 25
173.1201 848943.1 7
174.0913 1837429.2 15
174.1279 4354823.5 37
175.1356 380397.2 3
176.1435 92927758.4 803
178.0417 368312.3 3
180.058 287668.5 2
182.0731 810233 7
188.1071 9601143.7 83
196.0526 1099842.1 9
198.068 1842266.6 15
202.1227 3063452.7 26
206.0735 706111.5 6
216.1385 221908.2 1
224.0839 386319 3
224.1204 1050210.9 9
234.1044 200201.7 1
252.1152 26833150.9 231
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