MassBank Record: PB003701



 Nicotianamine; LC-ESI-QQ; MS2; CE:25 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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(C1C(=O)O)CCC(C(=O)O)NCCC(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$LINK: PUBCHEM CID:9882882
AC$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 //