ACCESSION: MSBNK-Eawag-EQ312254
RECORD_TITLE: Acemetacin; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-004i-9010000000-06c9e0b7be55ee33883e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9932 C2HO3- 1 72.9931 0.99
  75.0088 C2H3O3- 1 75.0088 0.17
  111.0008 C6H4Cl- 1 111.0007 1.16
  153.0111 C8H6ClO- 1 153.0113 -0.89
  157.0534 C10H7NO- 1 157.0533 0.56
  158.0611 C10H8NO- 1 158.0611 0.08
  184.0403 C11H6NO2- 1 184.0404 -0.55
  253.03 C15H8ClNO- 2 253.03 0.24
  254.0378 C15H9ClNO- 2 254.0378 0.1
  255.0457 C15H10ClNO- 2 255.0456 0.2
  266.0377 C16H9ClNO- 2 266.0378 -0.36
  268.0538 C16H11ClNO- 2 268.0535 1.29
  269.0614 C16H12ClNO- 2 269.0613 0.33
  281.0251 C16H8ClNO2- 2 281.0249 0.52
  282.0326 C16H9ClNO2- 2 282.0327 -0.32
  297.0561 C17H12ClNO2- 2 297.0562 -0.45
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.9932 797204.2 12
  75.0088 62162848 999
  111.0008 910889.4 14
  153.0111 76971.7 1
  157.0534 380860.8 6
  158.0611 3162976.8 50
  184.0403 127038.6 2
  253.03 90160.2 1
  254.0378 537567.7 8
  255.0457 1316363.9 21
  266.0377 85181 1
  268.0538 252825.5 4
  269.0614 1086878.4 17
  281.0251 87107.2 1
  282.0326 4082202.5 65
  297.0561 1113165.3 17
//