ACCESSION: MSBNK-Eawag-EQ372205
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3722
CH$NAME: Cimetidine
CH$NAME: 1-cyano-2-methyl-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H16N6S
CH$EXACT_MASS: 252.11572
CH$SMILES: CC1=C(N=CN1)CSCCNC(=NC)NC#N
CH$IUPAC: InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
CH$LINK: CAS
51481-61-9
CH$LINK: CHEBI
3699
CH$LINK: KEGG
C06952
CH$LINK: PUBCHEM
CID:2756
CH$LINK: INCHIKEY
AQIXAKUUQRKLND-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2654
CH$LINK: COMPTOX
DTXSID4020329
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 253.1222
MS$FOCUSED_ION: PRECURSOR_M/Z 253.123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0002-9100000000-a5e040b5d19e189571ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.47
55.029 C2H3N2+ 1 55.0291 -0.45
57.0447 C2H5N2+ 1 57.0447 -0.61
61.0106 C2H5S+ 1 61.0106 -0.78
68.0242 C2H2N3+ 1 68.0243 -1.08
68.0494 C4H6N+ 1 68.0495 -0.96
69.0447 C3H5N2+ 1 69.0447 -0.65
74.0057 C2H4NS+ 1 74.0059 -2.25
76.0214 C2H6NS+ 1 76.0215 -1.4
78.0372 C2H8NS+ 1 78.0372 -0.47
82.0399 C3H4N3+ 1 82.04 -1.02
83.0603 C4H7N2+ 1 83.0604 -1.26
86.0058 C3H4NS+ 1 86.0059 -0.77
95.0603 C5H7N2+ 1 95.0604 -1.1
99.0664 C3H7N4+ 1 99.0665 -1.04
100.0867 C4H10N3+ 1 100.0869 -1.94
103.0323 C3H7N2S+ 1 103.0324 -1.32
117.048 C4H9N2S+ 1 117.0481 -0.99
125.0819 C5H9N4+ 1 125.0822 -2.26
128.0276 C4H6N3S+ 1 128.0277 -0.74
132.0589 C4H10N3S+ 1 132.059 -0.79
159.0698 C5H11N4S+ 1 159.0699 -0.53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
54.0338 11698630 52
55.029 249316 1
57.0447 18851064 85
61.0106 19898214 89
68.0242 2810503 12
68.0494 2196385.8 9
69.0447 450026.1 2
74.0057 485711.7 2
76.0214 325847.7 1
78.0372 644856.3 2
82.0399 24336958 110
83.0603 589632.4 2
86.0058 366939.7 1
95.0603 220961856 999
99.0664 35945256 162
100.0867 242522.9 1
103.0323 2645577.2 11
117.048 54466480 246
125.0819 395023 1
128.0276 2063185.9 9
132.0589 518985.3 2
159.0698 3263299.8 14
//
