ACCESSION: MSBNK-Eawag-EQ312256
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 90; 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 3122

CH$NAME: Acemetacin
CH$NAME: Rantudil
CH$NAME: 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetyl]oxyacetic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₁H₁₈ClNO₆
CH$EXACT_MASS: 415.08227
CH$SMILES: Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3C)CC(=O)OCC(=O)O
CH$IUPAC: InChI=1S/C21H18ClNO6/c1-12-16(10-20(26)29-11-19(24)25)17-9-15(28-2)7-8-18(17)23(12)21(27)13-3-5-14(22)6-4-13/h3-9H,10-11H2,1-2H3,(H,24,25)
CH$LINK: CAS 53164-05-9
CH$LINK: KEGG D01582
CH$LINK: PUBCHEM CID:1981
CH$LINK: INCHIKEY FSQKKOOTNAMONP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1904
CH$LINK: COMPTOX DTXSID7022540

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 12.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 414.0755
MS$FOCUSED_ION: PRECURSOR_M/Z 414.075
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$SPLASH: splash10-004i-9110000000-579c64350d45101c2939
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9932 C2HO3- 1 72.9931 0.58
  75.0088 C2H3O3- 1 75.0088 0.43
  111.0008 C6H4Cl- 1 111.0007 0.8
  156.0455 C10H6NO- 1 156.0455 0.4
  157.0533 C10H7NO- 1 157.0533 -0.21
  158.0611 C10H8NO- 1 158.0611 0.08
  184.0403 C11H6NO2- 1 184.0404 -0.5
  218.0611 C15H8NO- 1 218.0611 -0.17
  252.0221 C15H7ClNO- 2 252.0222 -0.34
  253.0301 C15H8ClNO- 2 253.03 0.51
  254.0381 C15H9ClNO- 2 254.0378 1.08
  255.0457 C15H10ClNO- 2 255.0456 0.43
  266.038 C16H9ClNO- 2 266.0378 0.66
  268.0536 C16H11ClNO- 2 268.0535 0.5
  269.0618 C16H12ClNO- 2 269.0613 1.89
  280.0169 C16H7ClNO2- 2 280.0171 -0.57
  281.025 C16H8ClNO2- 2 281.0249 0.41
  282.0327 C16H9ClNO2- 2 282.0327 0.04
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  72.9932 991839.2 32
  75.0088 30367404.4 999
  111.0008 227975.5 7
  156.0455 99521 3
  157.0533 410992.5 13
  158.0611 3339798.8 109
  184.0403 130009.5 4
  218.0611 144487.2 4
  252.0221 180872.8 5
  253.0301 960932.3 31
  254.0381 389590.8 12
  255.0457 105615.5 3
  266.038 59020.3 1
  268.0536 110210.9 3
  269.0618 93705 3
  280.0169 261713 8
  281.025 453406.7 14
  282.0327 1515339.5 49
//