ACCESSION: MSBNK-Eawag-EQ346353
RECORD_TITLE: Kresoxim-methyl acid; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 222.0921
MS$FOCUSED_ION: PRECURSOR_M/Z 298.1085
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$SPLASH: splash10-0uxr-0900000000-b0f64618ff326d31527b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0552 C7H7- 1 91.0553 -1.25
  102.0349 C7H4N- 1 102.0349 -0.12
  107.0502 C7H7O- 1 107.0502 -0.73
  116.0506 C8H6N- 1 116.0506 0.41
  120.0454 C7H6NO- 1 120.0455 -0.56
  131.0372 C8H5NO- 1 131.0377 -3.38
  146.0248 C8H4NO2- 1 146.0248 0.33
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0552 4488.2 44
  102.0349 101615.4 999
  107.0502 5968.7 58
  116.0506 63414.5 623
  120.0454 1894 18
  131.0372 1290.8 12
  146.0248 9133 89
//