ACCESSION: MSBNK-Eawag-EQ311706
RECORD_TITLE: Pretilachlor; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-001j-1900000000-b2c4b9dd6e738e048a5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
62.9997 C2H4Cl+ 1 62.9996 1.36
65.0386 C5H5+ 1 65.0386 0.98
75.9949 C2H3ClN+ 1 75.9949 1.01
76.9789 C2H2ClO+ 1 76.9789 0.54
77.0384 C6H5+ 1 77.0386 -2.81
79.0543 C6H7+ 1 79.0542 0.8
90.0104 C3H5ClN+ 2 90.0105 -1.7
90.0463 C7H6+ 1 90.0464 -1.35
91.0543 C7H7+ 1 91.0542 0.48
93.0699 C7H9+ 1 93.0699 0.14
94.0651 C6H8N+ 1 94.0651 0.15
95.0492 C6H7O+ 2 95.0491 0.51
103.0543 C8H7+ 1 103.0542 0.81
104.0621 C8H8+ 1 104.0621 0.46
105.07 C8H9+ 1 105.0699 0.79
106.0651 C7H8N+ 1 106.0651 -0.34
115.0543 C9H7+ 1 115.0542 0.64
116.0621 C9H8+ 1 116.0621 0.16
117.0574 C8H7N+ 1 117.0573 0.51
117.0699 C9H9+ 1 117.0699 0.03
118.0652 C8H8N+ 1 118.0651 0.38
119.073 C8H9N+ 1 119.073 0.67
119.0855 C9H11+ 1 119.0855 -0.14
120.0808 C8H10N+ 1 120.0808 0.45
121.0648 C8H9O+ 2 121.0648 0.24
122.0964 C8H12N+ 1 122.0964 -0.05
128.062 C10H8+ 1 128.0621 -0.09
129.0698 C10H9+ 1 129.0699 -0.36
130.0653 C9H8N+ 1 130.0651 1.11
131.0731 C9H9N+ 1 131.073 0.99
131.0857 C10H11+ 1 131.0855 1.47
132.0808 C9H10N+ 1 132.0808 0.49
133.0887 C9H11N+ 1 133.0886 0.37
133.1012 C10H13+ 1 133.1012 0.55
134.0965 C9H12N+ 1 134.0964 0.48
143.0732 C10H9N+ 1 143.073 1.74
144.0809 C10H10N+ 1 144.0808 0.79
145.0887 C10H11N+ 1 145.0886 0.89
146.06 C9H8NO+ 1 146.06 -0.41
146.0965 C10H12N+ 1 146.0964 0.78
147.1044 C10H13N+ 1 147.1043 0.67
148.1121 C10H14N+ 1 148.1121 0.43
149.0963 C10H13O+ 2 149.0961 1.6
153.0469 C9H10Cl+ 1 153.0466 2.13
156.0806 C11H10N+ 1 156.0808 -1.06
157.0887 C11H11N+ 1 157.0886 0.57
158.0966 C11H12N+ 1 158.0964 0.79
159.1048 C11H13N+ 1 159.1043 3.51
160.1122 C11H14N+ 1 160.1121 0.59
161.0835 C10H11NO+ 1 161.0835 -0.22
170.0367 C8H9ClNO+ 2 170.0367 -0.4
171.104 C12H13N+ 1 171.1043 -1.41
172.1122 C12H14N+ 1 172.1121 0.9
173.1203 C12H15N+ 1 173.1199 2.42
174.0913 C11H12NO+ 1 174.0913 0
174.1278 C12H16N+ 1 174.1277 0.25
176.1435 C12H18N+ 1 176.1434 0.7
178.0416 C10H9ClN+ 2 178.0418 -1.14
180.0576 C10H11ClN+ 2 180.0575 0.76
182.0734 C10H13ClN+ 2 182.0731 1.74
188.1072 C12H14NO+ 1 188.107 1.22
196.0525 C10H11ClNO+ 2 196.0524 0.93
198.0682 C10H13ClNO+ 2 198.068 0.87
202.1231 C13H16NO+ 1 202.1226 2.42
252.1155 C14H19ClNO+ 2 252.115 2.11
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
62.9997 288608.2 2
65.0386 1151419.9 10
75.9949 1264873.7 12
76.9789 9269312 88
77.0384 1117196.3 10
79.0543 20155168.4 191
90.0104 269217.3 2
90.0463 178402.7 1
91.0543 23722198.8 225
93.0699 2810815.7 26
94.0651 1867468.9 17
95.0492 10188432.3 96
103.0543 16046466.6 152
104.0621 1007075.9 9
105.07 60073968.8 571
106.0651 3028566.9 28
115.0543 1807056.4 17
116.0621 1042896.9 9
117.0574 12968445.8 123
117.0699 3018578.9 28
118.0652 28978724.4 275
119.073 11948414.9 113
119.0855 1258758.1 11
120.0808 23239166.1 221
121.0648 1602448.1 15
122.0964 237018.3 2
128.062 732956.1 6
129.0698 1416005.9 13
130.0653 16176754 154
131.0731 15894463.5 151
131.0857 1935071 18
132.0808 104931223 999
133.0887 840450.9 8
133.1012 585803.9 5
134.0965 3045590.9 28
143.0732 1422387.2 13
144.0809 11520266.5 109
145.0887 8053657.8 76
146.06 1230031.6 11
146.0965 11659159.8 111
147.1044 79207062.9 754
148.1121 14355463.8 136
149.0963 182783.2 1
153.0469 283000.8 2
156.0806 674485.2 6
157.0887 1732922.2 16
158.0966 4006721 38
159.1048 679005 6
160.1122 25897056.1 246
161.0835 704959.7 6
170.0367 1586629.5 15
171.104 191225.7 1
172.1122 1534758.2 14
173.1203 201471.6 1
174.0913 967881.6 9
174.1278 2401150.2 22
176.1435 16327167.6 155
178.0416 278933.7 2
180.0576 186401.3 1
182.0734 195870.8 1
188.1072 4183793.7 39
196.0525 680640 6
198.0682 214077.5 2
202.1231 1485630.1 14
252.1155 1692601.5 16
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