ACCESSION: MSBNK-UPAO-UPA00021
RECORD_TITLE: KETOROLAC; ESI-QTOF; MS2; CE 20 eV; [M+H]+
DATE: 2016.01.19 (Created 2015.08.13)
AUTHORS: K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy.
COMMENT: The sample was dissolved in 1:1 acetonitrile:water and passed through a ACQUITY UPLC BEH C18 1.7um column at 0.6 mL/min in ramp of MPA: 0.1% Formic Acid in water; MPB: 0.1% Formic Acid in Acetonitrile
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: KETOROLAC
CH$COMPOUND_CLASS: Non-Natural Product
CH$FORMULA: C₁₅H₁₃NO₃
CH$EXACT_MASS: 255.08954
CH$SMILES: OC(=O)[C@H](C3)c(c2)n(C3)c(c2)C(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
CH$LINK: CAS 74103-06-3
CH$LINK: CHEBI 6129
CH$LINK: CHEMSPIDER 3694
CH$LINK: INCHIKEY OZWKMVRBQXNZKK-LLVKDONJSA-N
CH$LINK: PUBCHEM CID:181818

AC$INSTRUMENT: Xevo G2 XS QTOF, waters
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20eV
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 1.7 um x 50 mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/00 at 0 min, 5/95 at 6 min, 5/95 at 7 min, 100/0 at 7.5 min, 100/0 at 8 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.66 min
AC$CHROMATOGRAPHY: SOLVENT MPA: 0.1% Formic Acid in water; MPB: 0.1% Formic Acid in Acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 256.09682
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK centroid
MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5

PK$SPLASH: splash10-0a4i-0900000000-166d9ede5d83c61cbc48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0393 C6H5+ 1 77.0391 -2.27
  105.0346 C7H5O+ 1 105.0340 -5.33
  105.0574 C7H7N+ 1 105.0578 4.28
  106.0380 C6H5O(13C)+ 1 106.0374 -5.71
  106.0663 C7H8N+ 1 106.0657 -5.90
  134.0607 C8H8NO+ 1 134.0606 -0.83
  178.0507 C9H8NO3+ 1 178.0504 -1.58
  179.0535 C8H8NO3(13C)+ 1 179.0538 1.52
  210.0921 C14H12NO+ 1 210.0919 -1.00
  256.0980 C15H14NO3+ 1 256.0974 -2.47
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  71.443700 12.000000 1
  77.014700 31.000000 1
  77.025700 25.000000 1
  77.039300 1504.000000 60
  78.042400 126.000000 5
  84.085200 13.000000 1
  102.100000 11.000000 1
  104.051100 42.000000 2
  104.070700 18.000000 1
  104.836500 10.000000 1
  105.014300 24.000000 1
  105.034600 24920.000000 999
  105.057400 63.000000 3
  105.076700 16.000000 1
  105.148000 8.000000 1
  105.602500 11.000000 1
  106.038000 1616.000000 65
  106.049500 19.000000 1
  106.066300 523.000000 21
  107.042300 59.000000 2
  114.004500 14.000000 1
  118.453300 8.000000 1
  132.046500 133.000000 5
  133.051100 35.000000 1
  134.060700 35.000000 1
  135.259200 20.000000 1
  139.043400 10.000000 1
  146.055600 11.000000 1
  148.975500 16.000000 1
  153.904700 18.000000 1
  156.112100 10.000000 1
  157.090100 10.000000 1
  165.064300 12.000000 1
  165.980100 19.000000 1
  167.990700 19.000000 1
  176.388100 7.000000 1
  178.024100 10.000000 1
  178.050700 2403.000000 96
  179.031500 5.000000 1
  179.053500 243.000000 10
  182.674900 13.000000 1
  184.187300 11.000000 1
  187.040800 10.000000 1
  191.422500 17.000000 1
  192.083100 25.000000 1
  192.116400 13.000000 1
  194.010700 31.000000 1
  194.123600 10.000000 1
  197.004200 12.000000 1
  201.167600 14.000000 1
  210.092100 556.000000 22
  210.163100 1.000000 1
  211.098400 179.000000 7
  212.047100 20.000000 1
  214.137100 13.000000 1
  216.032800 13.000000 1
  217.981000 11.000000 1
  218.871100 10.000000 1
  226.078900 7.000000 1
  227.098600 10.000000 1
  228.150800 16.000000 1
  229.018200 9.000000 1
  229.074000 9.000000 1
  237.167500 23.000000 1
  246.484700 10.000000 1
  256.098000 1104.000000 44
  258.052300 10.000000 1
//