ACCESSION: MSBNK-Eawag-EQ311703
RECORD_TITLE: Pretilachlor; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-0udi-0590000000-5cbdee421b42a741da81
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.9789 C2H2ClO+ 1 76.9789 0.41
91.0542 C7H7+ 1 91.0542 -0.84
103.0541 C8H7+ 1 103.0542 -1.23
105.0699 C8H9+ 1 105.0699 0.32
117.0573 C8H7N+ 1 117.0573 -0.35
118.0651 C8H8N+ 1 118.0651 0.12
120.0807 C8H10N+ 1 120.0808 -0.38
130.0654 C9H8N+ 1 130.0651 1.8
131.0855 C10H11+ 1 131.0855 -0.59
132.081 C9H10N+ 1 132.0808 1.47
133.1013 C10H13+ 1 133.1012 0.93
134.0965 C9H12N+ 1 134.0964 0.4
144.0808 C10H10N+ 1 144.0808 0.38
145.0887 C10H11N+ 1 145.0886 0.89
146.0965 C10H12N+ 1 146.0964 0.78
147.1043 C10H13N+ 1 147.1043 0.47
148.1121 C10H14N+ 1 148.1121 0.37
149.0963 C10H13O+ 2 149.0961 1.26
158.0964 C11H12N+ 1 158.0964 0.09
159.1043 C11H13N+ 1 159.1043 0.06
160.1122 C11H14N+ 1 160.1121 0.71
161.1199 C11H15N+ 1 161.1199 0.24
172.1122 C12H14N+ 1 172.1121 0.43
174.1279 C12H16N+ 1 174.1277 1.29
175.1356 C12H17N+ 1 175.1356 0.05
176.1435 C12H18N+ 1 176.1434 0.65
182.0731 C10H13ClN+ 2 182.0731 -0.07
188.107 C12H14NO+ 1 188.107 -0.06
196.0525 C10H11ClNO+ 2 196.0524 0.62
202.1234 C13H16NO+ 1 202.1226 3.61
224.0837 C12H15ClNO+ 2 224.0837 0.28
224.1203 C13H19ClN+ 2 224.1201 1.05
234.1045 C14H17ClN+ 2 234.1044 0.2
252.1151 C14H19ClNO+ 2 252.115 0.72
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
76.9789 5950644.8 13
91.0542 1918299.8 4
103.0541 460800 1
105.0699 10954947.4 24
117.0573 1043794.9 2
118.0651 18020880.1 40
120.0807 2217240.5 5
130.0654 1188065.3 2
131.0855 924607.7 2
132.081 2529563 5
133.1013 1293208.9 2
134.0965 840261.1 1
144.0808 1979588.1 4
145.0887 5005331.6 11
146.0965 24688985.5 55
147.1043 17470803.7 39
148.1121 11138655.8 25
149.0963 694100 1
158.0964 690296.9 1
159.1043 696433.3 1
160.1122 12542665.5 28
161.1199 643984 1
172.1122 1909127.2 4
174.1279 5223537.5 11
175.1356 1246374.9 2
176.1435 169472750.8 384
182.0731 825537.3 1
188.107 3261142.4 7
196.0525 688849.1 1
202.1234 1203084.9 2
224.0837 1269667.8 2
224.1203 4048328.8 9
234.1045 927703.5 2
252.1151 440546144.8 999
//
