ACCESSION: MSBNK-Eawag-EQ372204
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0002-9300000000-4996f6630fe29fccd7d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -0.47
57.0447 C2H5N2+ 1 57.0447 -0.61
61.0106 C2H5S+ 1 61.0106 -0.78
68.0242 C2H2N3+ 1 68.0243 -1.67
68.0494 C4H6N+ 1 68.0495 -1.26
74.0058 C2H4NS+ 1 74.0059 -1.98
78.0371 C2H8NS+ 1 78.0372 -0.98
82.0399 C3H4N3+ 1 82.04 -1.02
83.0603 C4H7N2+ 1 83.0604 -1.38
95.0603 C5H7N2+ 1 95.0604 -1
99.0664 C3H7N4+ 1 99.0665 -1.04
100.0865 C4H10N3+ 1 100.0869 -3.93
103.0323 C3H7N2S+ 1 103.0324 -1.12
117.048 C4H9N2S+ 1 117.0481 -0.99
125.0819 C5H9N4+ 1 125.0822 -2.42
128.0276 C4H6N3S+ 1 128.0277 -0.74
131.0385 C3H7N4S+ 1 131.0386 -1.1
132.0589 C4H10N3S+ 1 132.059 -0.94
142.0433 C5H8N3S+ 1 142.0433 -0.17
155.0635 C7H11N2S+ 1 155.0637 -1.65
159.0698 C5H11N4S+ 1 159.0699 -0.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
54.0338 4694660.5 20
57.0447 13652803 60
61.0106 12231553 54
68.0242 1581323.6 6
68.0494 638257.7 2
74.0058 234366.2 1
78.0371 2196314.8 9
82.0399 15248009 67
83.0603 792656.7 3
95.0603 226174432 999
99.0664 58902888 260
100.0865 397494.5 1
103.0323 4754301.5 20
117.048 82252760 363
125.0819 705268.1 3
128.0276 3646568.8 16
131.0385 374907.1 1
132.0589 1218663.9 5
142.0433 282016.5 1
155.0635 554634.4 2
159.0698 26576180 117
//
