ACCESSION: MSBNK-IPB_Halle-PB003703
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:35 eV; [M-H]-
DATE: 2016.01.19 (Created 2009.04.22, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2921
COMMENT: CONFIDENCE confident structure

CH$NAME: Nicotianamine
CH$NAME: (2S)-1-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]azetidine-2-carboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₂₁N₃O₆
CH$EXACT_MASS: 303.14303
CH$SMILES: C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15-6-3-9(15)12(20)21/h7-9,14H,1-6,13H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
CH$LINK: INCHIKEY KRGPXXHMOXVMMM-CIUDSAMLSA-N
CH$LINK: PUBCHEM CID:9882882
CH$LINK: COMPTOX DTXSID8037677

AC$INSTRUMENT: TSQ 7000
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ff9-4910000000-d2f3de597afdc8b46db7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.000 2215.483 220
  68.000 229.636 21
  69.000 163.200 15
  70.000 1067.302 105
  71.000 8534.084 852
  72.000 2218.371 220
  73.000 1074.523 106
  84.000 986.424 97
  85.000 164.645 15
  86.000 102.542 9
  94.000 1065.858 105
  95.000 467.938 45
  96.000 116.984 10
  97.000 225.303 21
  98.000 597.920 58
  99.000 4909.012 489
  100.000 4335.645 432
  112.000 2638.648 262
  117.000 469.382 45
  118.000 545.927 53
  125.000 2293.472 228
  129.000 2333.911 232
  140.000 1205.950 119
  143.000 589.255 57
  155.000 3025.708 301
  156.000 359.619 34
  157.000 1860.197 185
  165.000 350.953 34
  167.000 3279.896 326
  181.000 389.948 37
  182.000 10000.000 999
  183.000 712.016 70
  186.000 8918.256 890
  187.000 609.474 59
  195.000 283.073 27
  200.000 4022.242 401
  205.000 356.730 34
  212.000 1808.204 179
  213.000 1083.189 107
  240.000 116.984 10
  304.000 138.648 12
//