ACCESSION: MSBNK-Keio_Univ-KO009187
RECORD_TITLE: Phenazopyridine; LC-ESI-IT; MS2; m/z: 214; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P036

CH$NAME: Phenazopyridine
CH$NAME: 3-(Phenylazo)-2,6-pyridinediamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₁N₅
CH$EXACT_MASS: 213.10145
CH$SMILES: Nc(c2)nc(N)c(c2)N=Nc(c1)cccc1
CH$IUPAC: InChI=1S/C11H11N5/c12-10-7-6-9(11(13)14-10)16-15-8-4-2-1-3-5-8/h1-7H,(H4,12,13,14)/b16-15+
CH$LINK: CAS 94-78-0
CH$LINK: KEGG C07429
CH$LINK: NIKKAJI J4.703A
CH$LINK: PUBCHEM SID:9633
CH$LINK: INCHIKEY QPFYXYFORQJZEC-FOCLMDBBSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-05vk-3920000000-53a0d95ed732abd389e7
PK$ANNOTATION: m/z struct. num formula mass
  77.1 1 1 C6H5 77.03913
  108.1 1 1 C5H6N3 108.05617
  197.1 0 1 C11H9N4 197.08272
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  53.3 187.13 5
  57.2 8.56 1
  59.9 10.18 1
  61.6 2.68 1
  65.2 15.97 1
  66.2 3.24 1
  67.2 23.77 1
  68.2 48.33 1
  69.2 24.50 1
  71.1 40.12 1
  72.1 77.45 2
  74.1 22.38 1
  75.5 10.68 1
  77.1 25689.85 652
  78.1 3061.40 78
  79.2 237.72 6
  80.1 2005.54 51
  81.1 2396.96 61
  82.2 155.04 4
  83.1 189.04 5
  84.2 57.18 1
  85.2 90.12 2
  88.2 64.92 2
  89.1 63.18 2
  91.0 9.85 1
  92.2 155.57 4
  93.1 2343.94 59
  94.1 610.10 15
  95.1 14968.17 380
  96.1 1394.34 35
  97.1 143.31 4
  99.0 18.50 1
  100.1 4.62 1
  101.1 5.03 1
  102.1 17.21 1
  104.3 54.09 1
  105.1 6053.03 154
  106.1 753.91 19
  107.1 1808.40 46
  108.1 7961.33 202
  109.1 3096.55 79
  110.1 1032.28 26
  111.1 190.72 5
  112.1 11.06 1
  113.1 70.62 2
  114.1 69.83 2
  115.0 82.01 2
  116.1 26.94 1
  117.2 59.03 1
  117.9 24.27 1
  119.1 262.52 7
  120.2 9.50 1
  121.1 2526.93 64
  122.1 39363.16 999
  123.1 5169.79 131
  124.0 127.95 3
  125.1 35.09 1
  126.1 30.15 1
  127.2 58.68 1
  128.1 3.12 1
  128.9 32.06 1
  130.0 11.41 1
  131.1 67.86 2
  132.1 138.86 4
  133.1 51.18 1
  134.1 112.89 3
  135.1 246.08 6
  136.1 1150.35 29
  137.1 149.16 4
  138.2 55.83 1
  139.1 15.94 1
  141.0 7650.94 194
  142.0 643.40 16
  143.0 119.63 3
  144.2 130.62 3
  145.0 246.90 6
  146.1 77.36 2
  147.2 134.83 3
  148.1 45.27 1
  149.0 75.51 2
  150.1 10.12 1
  151.1 17.35 1
  152.0 7.65 1
  153.0 42.97 1
  154.3 45.06 1
  155.0 49.03 1
  156.0 156.43 4
  157.1 410.91 10
  158.0 20349.39 516
  159.0 1024.61 26
  160.0 182.72 5
  161.1 47.65 1
  162.5 56.68 1
  163.3 3.94 1
  164.1 10.47 1
  165.2 38.94 1
  167.1 28.68 1
  168.1 68.30 2
  169.1 1346.75 34
  170.1 4264.50 108
  171.1 715.26 18
  172.1 255.13 6
  173.1 205.31 5
  174.1 202.16 5
  175.0 137.01 3
  177.1 2.53 1
  178.1 18.91 1
  179.1 38.21 1
  180.1 521.77 13
  181.1 138.37 4
  182.2 51.24 1
  183.2 150.22 4
  184.1 260.52 7
  185.1 446.03 11
  186.1 318.41 8
  187.1 744.70 19
  188.1 173.51 4
  190.0 13.30 1
  191.8 16.30 1
  193.1 18.85 1
  193.7 4.12 1
  195.1 24.09 1
  196.1 220.83 6
  197.1 15509.87 394
  198.1 16287.58 413
  199.1 3173.88 81
  200.1 46.39 1
  201.2 19.56 1
  202.1 9.15 1
  213.0 1.88 1
  214.1 558.72 14
  215.1 32284.36 819
  216.1 305.99 8
  225.0 19.97 1
  227.8 30.18 1
  229.3 29.86 1
  232.1 23.77 1
  233.3 61.18 2
  240.1 16.18 1
  242.2 57.00 1
  248.7 6.03 1
  252.0 4.88 1
  255.8 8.24 1
//