ACCESSION: MSBNK-Eawag-EA066506
RECORD_TITLE: Propachlor ESA; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-0006-9700000000-0506440422ef567981c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.82
59.0129 C2H3O2+ 1 59.0128 1.6
77.0386 C6H5+ 1 77.0386 -0.35
79.0543 C6H7+ 1 79.0542 0.55
91.0543 C7H7+ 1 91.0542 0.37
92.0497 C6H6N+ 1 92.0495 2.22
92.0622 C7H8+ 1 92.0621 1.39
93.0576 C6H7N+ 1 93.0573 2.79
94.0652 C6H8N+ 1 94.0651 0.9
104.0496 C7H6N+ 1 104.0495 1.58
105.0446 C6H5N2+ 1 105.0447 -1.09
106.0652 C7H8N+ 1 106.0651 0.61
116.0485 H10N3O2S+ 1 116.0488 -2.45
117.0573 C8H7N+ 1 117.0573 0.25
118.0652 C8H8N+ 1 118.0651 0.88
120.0444 C7H6NO+ 1 120.0444 0.25
134.0602 C8H8NO+ 1 134.06 1.19
135.0679 C8H9NO+ 1 135.0679 0.33
136.0753 C8H10NO+ 1 136.0757 -2.5
144.0814 C10H10N+ 1 144.0808 4.26
198.0223 C8H8NO3S+ 1 198.0219 1.76
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
53.0386 2592.6 3
59.0129 7139.3 8
77.0386 28092.2 35
79.0543 26361.2 33
91.0543 26295.4 32
92.0497 11615 14
92.0622 9650.2 12
93.0576 11366.7 14
94.0652 796542.7 999
104.0496 7568.1 9
105.0446 11342.3 14
106.0652 335326.9 420
116.0485 2390.1 2
117.0573 256851.2 322
118.0652 52838.3 66
120.0444 57207.3 71
134.0602 39153.8 49
135.0679 7562.9 9
136.0753 8961.7 11
144.0814 3481.9 4
198.0223 25169.4 31
//
