ACCESSION: MSBNK-IPB_Halle-PB003702
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gws-3940000000-a205bf09b0ceb146ea4c
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  66.000 86.782 7
  71.000 3588.198 357
  72.000 294.145 28
  73.000 573.673 56
  82.000 292.318 28
  83.000 95.003 8
  84.000 1075.180 106
  85.000 653.147 64
  94.000 422.947 41
  99.000 7722.663 771
  100.000 2613.502 260
  101.000 167.169 15
  111.000 2302.914 229
  112.000 1749.338 173
  113.000 980.177 97
  117.000 2754.179 274
  118.000 672.330 66
  123.000 60.290 5
  125.000 205.536 19
  127.000 548.095 53
  128.000 247.556 23
  129.000 614.780 60
  139.000 368.137 35
  140.000 1022.198 101
  143.000 149.813 13
  156.000 471.362 46
  157.000 563.625 55
  166.000 243.902 23
  181.000 113.273 10
  182.000 10000.000 999
  183.000 637.618 62
  185.000 155.294 14
  186.000 8867.270 885
  187.000 2956.061 294
  194.000 158.948 14
  197.000 319.722 30
  200.000 3157.030 314
  201.000 4661.551 465
  206.000 626.656 61
  212.000 3995.615 398
  213.000 5076.277 506
  228.000 28.318 1
  240.000 1516.397 150
  241.000 735.361 72
  264.000 287.750 27
  266.000 112.360 10
  302.000 405.591 39
  321.000 104.138 9
//