ACCESSION: MSBNK-Eawag-EQ312255
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004i-9010000000-c018c587e277a577b1dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9932 C2HO3- 1 72.9931 0.99
  75.0088 C2H3O3- 1 75.0088 0.57
  111.0008 C6H4Cl- 1 111.0007 1.16
  157.0534 C10H7NO- 1 157.0533 0.37
  158.0612 C10H8NO- 1 158.0611 0.27
  184.0405 C11H6NO2- 1 184.0404 0.48
  218.0609 C15H8NO- 1 218.0611 -1.27
  252.0223 C15H7ClNO- 2 252.0222 0.42
  253.0302 C15H8ClNO- 2 253.03 0.79
  254.0379 C15H9ClNO- 2 254.0378 0.22
  255.0458 C15H10ClNO- 2 255.0456 0.47
  268.0533 C16H11ClNO- 2 268.0535 -0.62
  269.0613 C16H12ClNO- 2 269.0613 0.15
  280.0174 C16H7ClNO2- 2 280.0171 1
  281.0249 C16H8ClNO2- 2 281.0249 -0.19
  282.0327 C16H9ClNO2- 2 282.0327 -0.14
  297.0563 C17H12ClNO2- 2 297.0562 0.25
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  72.9932 986427.1 23
  75.0088 41964104.4 999
  111.0008 434058.4 10
  157.0534 316681.9 7
  158.0612 3766994.2 89
  184.0405 179425.9 4
  218.0609 78148.1 1
  252.0223 63043.8 1
  253.0302 472053 11
  254.0379 596719.1 14
  255.0458 600968.8 14
  268.0533 210644.8 5
  269.0613 424266.4 10
  280.0174 67580.7 1
  281.0249 291452.1 6
  282.0327 3481329.6 82
  297.0563 66064.2 1
//