ACCESSION: MSBNK-RIKEN_NPDepo-CB000001
RECORD_TITLE: cyclo(methionylpropyl); LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: cyclo(methionylpropyl)
CH$COMPOUND_CLASS: -
CH$FORMULA: C₁₀H₁₆N₂O₂S
CH$EXACT_MASS: 228.31521999999998
CH$SMILES: CSCC[C@@H]1N=C(O)[C@@H]2CCCN2C1=O
CH$IUPAC: InChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
CH$LINK: INCHIKEY VFVAGPWBFWJBMN-YUMQZZPRSA-N
CH$LINK: PUBCHEM CID:6502027

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-003r-0980100000-18e7d58e8e2e9655a389
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  118.6000 157097.2188 21
  124.4000 171587.5000 23
  124.5000 407496.8438 57
  124.6000 588493.5625 83
  124.7000 544420.5000 77
  124.8000 629480.3125 89
  124.9000 595418.7500 84
  125.0000 579837.0625 82
  125.1000 676037.3750 96
  125.2000 485894.9063 68
  125.3000 431396.3750 60
  125.4000 380134.5938 53
  152.7000 175953.4219 24
  152.8000 198084.0469 27
  152.9000 209224.6094 29
  153.1000 172942.4531 23
  180.3000 229473.3438 31
  180.4000 2622364.7500 375
  180.5000 4133832.5000 592
  180.6000 4844195.0000 694
  180.7000 5111004.5000 732
  180.8000 5146985.0000 737
  180.9000 5611464.5000 804
  181.0000 6968846.5000 999
  181.1000 5063016.5000 725
  181.2000 3577405.7500 512
  181.3000 3417447.7500 489
  181.4000 3644324.5000 521
  181.5000 1829162.7500 261
  181.6000 1178116.1250 168
  181.7000 611301.6250 86
  181.8000 751725.5625 106
  181.9000 766705.2500 109
  182.0000 687592.1250 97
  182.1000 661246.0000 93
  182.2000 661773.0625 93
  182.3000 594101.5000 84
  182.4000 641147.8125 91
  182.5000 486120.6563 68
  228.3000 192400.8281 26
  228.4000 1376764.7500 196
  228.5000 3319704.5000 475
  228.6000 4143731.2500 593
  228.7000 4789847.5000 686
  228.8000 4650100.0000 666
  228.9000 4689657.5000 671
  229.0000 4600532.5000 659
  229.1000 4662407.5000 668
  229.2000 4180163.2500 598
  229.3000 4418519.0000 633
  229.4000 4878331.0000 699
  229.5000 2029881.3750 290
  229.6000 1021508.2500 145
  229.7000 722594.5000 102
  229.8000 743445.5000 105
  229.9000 795949.1875 113
  230.0000 761097.3125 108
  230.1000 848791.6875 120
  230.2000 798056.8750 113
  230.3000 858916.0625 122
  230.4000 575471.0625 81
  230.5000 405502.0313 57
  230.6000 426766.9688 60
  230.7000 553867.3750 78
  230.8000 363687.1563 51
  230.9000 412954.1875 58
  231.0000 384161.8438 54
  231.1000 348143.1250 48
  231.2000 275616.4688 38
  231.3000 297859.9375 41
  231.4000 277724.1250 38
  269.5000 201772.4688 27
  269.6000 248856.4531 34
  269.7000 240011.7188 33
  269.8000 257362.4531 35
  269.9000 248367.1875 34
  270.0000 281186.6875 39
  270.1000 300607.5000 42
  270.2000 374338.5313 52
  270.3000 354880.1875 49
  456.4000 254539.6563 35
  456.5000 648901.1250 92
  456.6000 620936.6875 88
  456.7000 657331.6875 93
  456.8000 777921.0625 110
  456.9000 701179.0000 99
  457.0000 1184138.1250 168
  457.1000 1396260.8750 199
  457.2000 646341.8125 91
  457.3000 584918.1250 82
  457.4000 318823.7813 44
  457.5000 167748.5156 23
//