ACCESSION: MSBNK-Athens_Univ-AU263006
RECORD_TITLE: Imazapyr; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.4 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2630

CH$NAME: Imazapyr
CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₅N₃O₃
CH$EXACT_MASS: 261.1113413
CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19)
CH$LINK: CAS 94795-74-1
CH$LINK: CHEBI 82021
CH$LINK: KEGG C18864
CH$LINK: PUBCHEM CID:54738
CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 49445
CH$LINK: COMPTOX DTXSID8034665

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.256 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 262.1182
MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-03xr-2290000000-990ecb3dba0552260b43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0647 C3H8N+ 1 58.0651 -8.1
  69.0694 C5H9+ 1 69.0699 -6.75
  70.0727 C4[13]CH9+ 1 70.0738 -15.83
  71.0725 C4H9N+ 1 71.073 -7.01
  71.0849 C5H11+ 1 71.0855 -9.43
  86.0963 C5H12N+ 1 86.0964 -1.14
  87.0997 C4[13]CH12N+ 1 87.1003 -7.74
  97.0649 C6H9O+ 2 97.0648 1.45
  105.0457 C6H5N2+ 1 105.0447 8.84
  131.0231 C7H3N2O+ 1 131.024 -6.43
  133.0387 C7H5N2O+ 1 133.0396 -6.8
  147.0542 C8H7N2O+ 1 147.0553 -7.62
  148.0492 C7H6N3O+ 2 148.0505 -9.35
  149.0337 C7H5N2O2+ 1 149.0346 -5.66
  150.0366 C6[13]CH5N2O2+ 1 150.0385 -12.05
  166.06 C7H8N3O2+ 2 166.0611 -6.81
  173.1059 C8H15NO3+ 2 173.1046 7.26
  174.0652 C9H8N3O+ 2 174.0662 -5.64
  175.0678 C8[13]CH8N3O+ 1 175.0701 -13.28
  175.085 C10H11N2O+ 1 175.0866 -8.82
  176.0798 C9H10N3O+ 2 176.0818 -11.65
  177.0652 C9H9N2O2+ 1 177.0659 -3.74
  190.1323 C11H16N3+ 1 190.1339 -8.23
  191.0678 C9H9N3O2+ 2 191.0689 -5.99
  192.0748 C9H10N3O2+ 2 192.0768 -10
  199.0856 C12H11N2O+ 1 199.0866 -4.95
  200.0882 C11[13]CH11N2O+ 1 200.0905 -11.26
  201.0516 C10H7N3O2+ 2 201.0533 -8.36
  202.0604 C10H8N3O2+ 2 202.0611 -3.56
  203.0633 C9[13]CH8N3O2+ 1 203.065 -8.45
  216.1127 C12H14N3O+ 1 216.1131 -2.07
  217.0966 C12H13N2O2+ 1 217.0972 -2.61
  218.0997 C11[13]CH13N2O2+ 1 218.1011 -6.27
  219.0628 C10H9N3O3+ 1 219.0638 -4.75
  219.1028 C10[13]C2H13N2O2+ 1 219.1044 -7.2
  220.0713 C10H10N3O3+ 1 220.0717 -1.86
  221.0742 C9[13]CH10N3O3+ 1 221.0756 -6.38
  234.1234 C12H16N3O2+ 1 234.1237 -1.39
  235.1258 C11[13]CH16N3O2+ 1 235.1276 -7.69
  244.107 C13H14N3O2+ 1 244.1081 -4.25
  262.1185 C13H16N3O3+ 1 262.1186 -0.63
  263.1217 C12[13]CH16N3O3+ 1 263.1225 -3.03
  264.1223 C11[13]C2H16N3O3+ 1 264.1259 -13.59
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.0647 2800 7
  69.0694 146024 384
  70.0727 6540 17
  71.0725 2600 6
  71.0849 1952 5
  86.0963 152628 402
  87.0997 8524 22
  97.0649 5564 14
  105.0457 6400 16
  131.0231 18396 48
  133.0387 2764 7
  147.0542 18948 49
  148.0492 24232 63
  149.0337 124984 329
  150.0366 8124 21
  166.06 2620 6
  173.1059 26184 68
  174.0652 52484 138
  175.0678 5696 15
  175.085 6668 17
  176.0798 3472 9
  177.0652 2308 6
  190.1323 2444 6
  191.0678 10900 28
  192.0748 2624 6
  199.0856 29108 76
  200.0882 3220 8
  201.0516 4604 12
  202.0604 129824 341
  203.0633 13844 36
  216.1127 25072 66
  217.0966 278548 733
  218.0997 42900 113
  219.0628 8340 21
  219.1028 3104 8
  220.0713 152608 402
  221.0742 14876 39
  234.1234 126524 333
  235.1258 15420 40
  244.107 5900 15
  262.1185 379236 999
  263.1217 49204 129
  264.1223 5084 13
//