ACCESSION: MSBNK-Eawag-EA066505
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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 665
CH$NAME: Propachlor ESA
CH$NAME: 2-[Isopropyl(phenyl)amino]-2-oxoethanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H15NO4S
CH$EXACT_MASS: 257.0722
CH$SMILES: O=S(=O)(O)CC(=O)N(c1ccccc1)C(C)C
CH$IUPAC: InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
CH$LINK: CAS
123732-85-4
CH$LINK: PUBCHEM
CID:16212221
CH$LINK: INCHIKEY
BFSZJLBDHMMCAH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
17340099
CH$LINK: COMPTOX
DTXSID20891452
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 7500
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 5.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 258.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 258.0795
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: splash10-0006-9800000000-8ea6f9718915b79ed60a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0127 C2H3O2+ 1 59.0128 -0.94
77.0386 C6H5+ 1 77.0386 -0.09
79.0542 C6H7+ 1 79.0542 0.17
91.0542 C7H7+ 1 91.0542 -0.29
92.0496 C6H6N+ 1 92.0495 1.24
93.0578 C6H7N+ 1 93.0573 4.94
94.0652 C6H8N+ 1 94.0651 0.79
104.0496 C7H6N+ 1 104.0495 1.48
106.0651 C7H8N+ 1 106.0651 0.14
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.22
120.0444 C7H6NO+ 1 120.0444 -0.09
122.9746 C2H3O4S+ 1 122.9747 -0.29
134.06 C8H8NO+ 1 134.06 0
135.0679 C8H9NO+ 1 135.0679 0.4
136.0757 C8H10NO+ 1 136.0757 -0.08
144.0802 C10H10N+ 1 144.0808 -3.72
159.1044 C11H13N+ 1 159.1043 0.69
198.0219 C8H8NO3S+ 1 198.0219 -0.41
216.0328 C8H10NO4S+ 1 216.0325 1.36
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
59.0127 18246.1 16
77.0386 11292.6 10
79.0542 8842 8
91.0542 18967.4 17
92.0496 6180.3 5
93.0578 6385.2 5
94.0652 1086796.7 999
104.0496 12831.7 11
106.0651 316959.5 291
117.0573 197263 181
118.0651 68848.5 63
120.0444 76323.8 70
122.9746 12184.4 11
134.06 119679.6 110
135.0679 9721.1 8
136.0757 80977.2 74
144.0802 3649 3
159.1044 8919.5 8
198.0219 164957.4 151
216.0328 33014.4 30
//
