ACCESSION: MSBNK-RIKEN_NPDepo-NGA02776
RECORD_TITLE: cyclo(methionylpropyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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: 228.3152
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$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-2900000000-cfdeb46e6ba63f57112c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  69.3 1.45 1
  69.4 3.22 3
  69.5 5.76 5
  69.6 10.03 10
  69.7 16.77 16
  69.8 25.13 25
  69.9 32.51 32
  70.0 36.4 36
  70.1 36.09 36
  70.2 32.48 32
  70.3 26.52 26
  70.4 18.63 18
  70.5 9.94 9
  70.6 2.83 2
  83.4 1.4 1
  83.5 2.85 2
  83.6 4.75 4
  83.7 6.59 6
  83.8 8.23 8
  83.9 10.34 10
  84.0 13.46 13
  84.1 16.74 16
  84.2 18.03 18
  84.3 15.83 15
  84.4 10.7 10
  84.5 5.01 5
  84.6 1.22 1
  124.3 1.22 1
  124.4 3.47 3
  124.5 8.15 8
  124.6 15.5 15
  124.7 25.71 25
  124.8 39.17 39
  124.9 54.41 54
  125.0 66.82 66
  125.1 71.45 71
  125.2 66.73 66
  125.3 54.17 54
  125.4 36.47 36
  125.5 17.91 17
  125.6 4.33 4
  152.6 1.52 1
  152.7 3.21 3
  152.8 6.82 6
  152.9 11.89 11
  153.0 16.17 16
  153.1 17.59 17
  153.2 16.32 16
  153.3 13.96 13
  153.4 11.03 11
  153.5 7.14 7
  153.6 2.96 2
  180.3 1.22 1
  180.4 4.2 4
  180.5 9.56 9
  180.6 17.3 17
  180.7 29.23 29
  180.8 47.32 47
  180.9 68.94 68
  181.0 87.03 86
  181.1 97.12 97
  181.2 100.0 99
  181.3 95.19 95
  181.4 78.19 78
  181.5 49.08 49
  181.6 18.72 18
  181.7 0.63 0
//