ACCESSION: MSBNK-Eawag-EQ346301
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 15; 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 3463

CH$NAME: Kresoxim-methyl acid
CH$NAME: (2E)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₇NO₄
CH$EXACT_MASS: 299.11576
CH$SMILES: O=C(O)\C(=N\OC)c2ccccc2COc1ccccc1C
CH$IUPAC: InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+
CH$LINK: CAS 1007364-30-8
CH$LINK: PUBCHEM CID:20055208
CH$LINK: INCHIKEY LXOPDEDFRXZTNO-FBMGVBCBSA-N
CH$LINK: CHEMSPIDER 16736371
CH$LINK: COMPTOX DTXSID70891487

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1227
MS$FOCUSED_ION: PRECURSOR_M/Z 300.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-00di-0290000000-658b74fabe3400fa3d4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0491 C3H7O+ 1 59.0491 -0.87
  91.0542 C7H7+ 1 91.0542 0.15
  107.0491 C7H7O+ 1 107.0491 -0.2
  116.0494 C8H6N+ 1 116.0495 -0.22
  117.0572 C8H7N+ 1 117.0573 -0.43
  118.0651 C8H8N+ 1 118.0651 -0.56
  121.0648 C8H9O+ 1 121.0648 -0.26
  132.0442 C8H6NO+ 1 132.0444 -1.14
  134.06 C8H8NO+ 1 134.06 -0.15
  135.044 C8H7O2+ 1 135.0441 -0.34
  146.06 C9H8NO+ 1 146.06 -0.34
  148.0756 C9H10NO+ 1 148.0757 -0.88
  179.0854 C14H11+ 1 179.0855 -0.99
  181.0884 C13H11N+ 1 181.0886 -0.89
  181.1009 C14H13+ 1 181.1012 -1.36
  182.0965 C13H12N+ 1 182.0964 0.13
  192.0654 C10H10NO3+ 1 192.0655 -0.41
  194.0723 C14H10O+ 1 194.0726 -1.42
  194.0963 C14H12N+ 1 194.0964 -0.75
  195.0803 C14H11O+ 1 195.0804 -0.62
  196.112 C14H14N+ 1 196.1121 -0.23
  206.0593 C14H8NO+ 1 206.06 -3.69
  206.0962 C15H12N+ 1 206.0964 -1.05
  207.0805 C15H11O+ 1 207.0804 0.09
  207.1041 C15H13N+ 1 207.1043 -0.68
  208.0887 C15H12O+ 1 208.0883 2.18
  209.0838 C14H11NO+ 1 209.0835 1.12
  209.0961 C15H13O+ 1 209.0961 0.09
  222.0913 C15H12NO+ 1 222.0913 -0.09
  223.0989 C15H13NO+ 1 223.0992 -1.15
  224.107 C15H14NO+ 1 224.107 -0.18
  225.0911 C15H13O2+ 1 225.091 0.28
  235.0753 C16H11O2+ 1 235.0754 -0.07
  236.0826 C16H12O2+ 1 236.0832 -2.42
  238.1226 C16H16NO+ 1 238.1226 -0.3
  240.1019 C15H14NO2+ 1 240.1019 -0.23
  250.0862 C16H12NO2+ 1 250.0863 -0.14
  251.094 C16H13NO2+ 1 251.0941 -0.44
  253.0859 C16H13O3+ 1 253.0859 -0.08
  254.1175 C16H16NO2+ 1 254.1176 -0.3
  268.0967 C16H14NO3+ 1 268.0968 -0.3
  282.1125 C17H16NO3+ 1 282.1125 -0.07
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  59.0491 100652.8 1
  91.0542 127107.5 2
  107.0491 650692.5 11
  116.0494 14795664 268
  117.0572 441203.4 7
  118.0651 113648.2 2
  121.0648 1336392.2 24
  132.0442 176472.8 3
  134.06 953834.9 17
  135.044 911032.7 16
  146.06 1446427.2 26
  148.0756 137693.1 2
  179.0854 330976.4 5
  181.0884 133676.9 2
  181.1009 146470.3 2
  182.0965 141404.6 2
  192.0654 10159747 184
  194.0723 129408.9 2
  194.0963 492135.2 8
  195.0803 118147.3 2
  196.112 1218255.1 22
  206.0593 103097.8 1
  206.0962 204852.7 3
  207.0805 570108.5 10
  207.1041 116763 2
  208.0887 102231.9 1
  209.0838 1384432.4 25
  209.0961 6571994 119
  222.0913 55118376 999
  223.0989 269711.1 4
  224.107 22682610 411
  225.0911 104918.5 1
  235.0753 12247274 221
  236.0826 282261.8 5
  238.1226 1093801.6 19
  240.1019 551288.8 9
  250.0862 1030987.1 18
  251.094 180807.8 3
  253.0859 26420430 478
  254.1175 6442535 116
  268.0967 2999907.5 54
  282.1125 8529591 154
//