MassBank Record: UPA00021



 KETOROLAC; ESI-QTOF; MS2; CE 20 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00021
RECORD_TITLE: KETOROLAC; ESI-QTOF; MS2; CE 20 eV; [M+H]+
DATE: 2016.01.19 (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
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 //