ACCESSION: MSBNK-IPB_Halle-PB003701
RECORD_TITLE: Nicotianamine; LC-ESI-QQ; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-1890000000-7eb462ed106c6f61e427
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.000 60.894 5
  68.000 481.376 47
  71.000 2202.863 219
  84.000 51.116 4
  86.000 109.788 9
  96.000 466.708 45
  99.000 1652.591 164
  100.000 705.841 69
  111.000 488.488 47
  114.000 78.674 6
  117.000 2507.334 249
  118.000 334.696 32
  139.000 212.019 20
  140.000 1295.671 128
  150.000 25.336 1
  156.000 109.343 9
  157.000 871.189 86
  158.000 33.336 2
  165.000 162.237 15
  167.000 643.613 63
  171.000 153.347 14
  182.000 10000.000 999
  184.000 1037.426 102
  186.000 4624.411 461
  187.000 779.180 76
  197.000 25.336 1
  199.000 585.385 57
  200.000 3980.799 397
  201.000 2603.343 259
  202.000 764.068 75
  212.000 3831.007 382
  213.000 883.634 87
  214.000 242.244 23
  218.000 564.495 55
  222.000 40.004 3
  224.000 152.458 14
  230.000 200.907 19
  238.000 248.911 23
  239.000 969.419 95
  240.000 1214.775 120
  241.000 1101.431 109
  251.000 269.357 25
  255.000 446.262 43
  256.000 256.023 24
  257.000 39.559 2
  258.000 1898.836 188
  267.000 284.025 27
  277.000 187.128 17
  284.000 5815.185 580
  285.000 294.248 28
  302.000 974.753 96
  303.000 103.120 9
//