MassBank Record: UPA00023



 8-CHLOROTHEOPHYLLINE; ESI-QTOF; MS2; CE 30 eV; [M]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00023
RECORD_TITLE: 8-CHLOROTHEOPHYLLINE; ESI-QTOF; MS2; CE 30 eV; [M]-
DATE: 2016.01.19 (2015.08.04)
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. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 10 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: 8-CHLOROTHEOPHYLLINE CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C7H7ClN4O2 CH$EXACT_MASS: 214.026 CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl CH$IUPAC: InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10) CH$LINK: CAS 85-18-7 CH$LINK: CHEBI 59778 CH$LINK: CHEMSPIDER 26331723 CH$LINK: INCHIKEY RYIGNEOBDRVTHA-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:10661 CH$LINK: COMPTOX DTXSID5043764
AC$INSTRUMENT: Xevo G2 XS QTOF waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 213.01846 MS$FOCUSED_ION: PRECURSOR_TYPE [M]- MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-052b-0900000000-dc236b0f785b5fa64f33 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 106.0040 C4N3O- 1 106.0041 1.29 107.0118 C4HN3O- 1 107.0120 1.51 112.9780 C3ClN3- 1 112.9781 0.66 119.0119 C5HN3O- 1 119.0120 0.52 125.9859 C4HClN3- 1 125.9859 0.00 128.0016 C4H3ClN3- 1 128.0015 -0.39 133.9992 C5N3O2- 1 133.9991 -1.11 134.0229 C5H2N4O- 1 134.0229 -0.29 135.0070 C5HN3O2- 1 135.0069 -0.92 140.9731 C4ClN3O- 1 140.9730 -0.78 142.9887 C4H2ClN3O- 1 142.9886 -0.42 153.9809 C5HClN3O- 1 153.9808 -0.56 154.9886 C5H2ClN3O- 1 154.9886 0.25 155.9966 C5H3ClN3O- 1 155.9965 -0.87 156.9991 C4H3ClN3O(13C)- 1 156.9998 4.58 161.0100 C6HN4O2- 1 161.0100 -0.31 162.0177 C6H2N4O2- 1 162.0178 0.46 163.0248 C6H3N4O2- 1 163.0256 4.91 168.9680 C5ClN3O2- 1 168.9679 -0.57 168.9918 C5H2ClN4O- 1 168.9917 -0.51 169.9991 C5H3ClN4O- 1 169.9995 2.58 197.9945 C6H3ClN4O2- 1 197.9945 -0.24 198.9967 C5H3ClN4O2(13C)- 1 198.9978 5.57 213.0179 C7H6ClN4O2- 1 213.0179 0.13 214.0202 C6H6ClN4O2(13C)- 1 214.0213 5.06 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 100.990600 4717.000000 3 106.004000 41170.000000 28 107.011800 72290.000000 50 108.019200 7306.000000 5 112.978000 37390.000000 26 113.984900 1903.000000 1 117.020300 2415.000000 2 118.004300 3523.000000 2 119.011900 17390.000000 12 120.019300 3371.000000 2 125.985900 17400.000000 12 126.993600 5803.000000 4 128.001600 585600.000000 405 128.985100 1307.000000 1 129.003900 11070.000000 8 133.015000 6686.000000 5 133.999200 17390.000000 12 134.022900 66790.000000 46 135.007000 119900.000000 83 136.010000 3039.000000 2 140.973100 97090.000000 67 141.980400 9684.000000 7 142.039700 1140.000000 1 142.988700 83440.000000 58 143.991300 1879.000000 1 144.046200 1391.000000 1 152.996600 1213.000000 1 153.980900 34460.000000 24 154.988600 67560.000000 47 155.996600 1111000.000000 769 156.967700 2380.000000 2 156.999100 23790.000000 16 159.991300 1272.000000 1 161.010000 194400.000000 134 162.017700 125200.000000 87 163.024800 17290.000000 12 168.968000 177200.000000 123 168.991800 405800.000000 281 169.971100 4938.000000 3 169.999100 85960.000000 59 171.001800 1838.000000 1 174.007100 4798.000000 3 178.012700 2199.000000 2 196.986500 4743.000000 3 197.994500 1444000.000000 999 198.996700 39990.000000 28 213.017900 111800.000000 77 214.020200 4337.000000 3 //

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