MassBank Record: UPA00023

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8-CHLOROTHEOPHYLLINE; ESI-QTOF; MS2; CE 30 eV; [M]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UPA00023
RECORD_TITLE: 8-CHLOROTHEOPHYLLINE; ESI-QTOF; MS2; CE 30 eV; [M]-
DATE: 2016.01.19 (Created 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
//