ACCESSION: MSBNK-Athens_Univ-AU580806
RECORD_TITLE: Alitame; LC-ESI-QTOF; MS2; CE: RAMP 22.2-33.3 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5808

CH$NAME: Alitame
CH$NAME: (3S)-3-azaniumyl-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₅N₃O₄S
CH$EXACT_MASS: 331.1565773
CH$SMILES: C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N
CH$IUPAC: InChI=1S/C14H25N3O4S/c1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5/h7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19)/t7-,8+/m1/s1
CH$LINK: CAS 80863-62-3
CH$LINK: PUBCHEM CID:64763
CH$LINK: INCHIKEY IVBOUFAWPCPFTQ-SFYZADRCSA-N
CH$LINK: CHEMSPIDER 58297
CH$LINK: COMPTOX DTXSID3043780

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 22.2-33.3 eV
AC$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 6.219 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$FOCUSED_ION: BASE_PEAK 163.1317
MS$FOCUSED_ION: PRECURSOR_M/Z 332.1639
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-056r-0900000000-995ab864cd303ced3637
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0643 C3H8N+ 1 58.0651 -13.48
  58.9944 C2H3S+ 1 58.995 -9.41
  60.0545 CH6N3+ 1 60.0556 -18.97
  129.072 C7H13S+ 4 129.0732 -9.91
  130.0761 C6[13]CH13S+ 1 130.0772 -8.09
  131.0691 C4H9N3O2+ 3 131.0689 1.27
  141.0652 C6H9N2O2+ 1 141.0659 -4.98
  159.0753 C6H11N2O3+ 2 159.0764 -7.32
  160.0784 C7H14NOS+ 4 160.0791 -4
  187.0718 C7H11N2O4+ 4 187.0713 2.43
  204.098 C7H14N3O4+ 4 204.0979 0.65
  215.1275 C11H19O4+ 5 215.1278 -1.16
  217.1392 C10H21N2OS+ 4 217.1369 10.72
  332.1625 C14H26N3O4S+ 1 332.1639 -4.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  58.0643 348 37
  58.9944 700 74
  60.0545 528 56
  129.072 9336 999
  130.0761 636 68
  131.0691 752 80
  141.0652 464 49
  159.0753 5132 549
  160.0784 412 44
  187.0718 1964 210
  204.098 472 50
  215.1275 340 36
  217.1392 300 32
  332.1625 644 68
//