MassBank Record: MSBNK-RIKEN_NPDepo-NGA02776
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
//
system version 2.2.4-SNAPSHOT