ACCESSION: MSBNK-Eawag-EQ372209
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-1000-9000000000-2968f2af0b540684c21f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0228 C4H3+ 1 51.0229 -1.7
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 -0.21
54.0338 C3H4N+ 1 54.0338 -0.1
55.029 C2H3N2+ 1 55.0291 -0.45
57.0447 C2H5N2+ 1 57.0447 -0.43
58.9824 CHNS+ 1 58.9824 -0.7
58.995 C2H3S+ 1 58.995 -0.47
59.9902 CH2NS+ 1 59.9902 -0.44
60.0027 C2H4S+ 1 60.0028 -1.54
61.0106 C2H5S+ 1 61.0106 -0.45
66.0337 C4H4N+ 1 66.0338 -1.6
67.0415 C4H5N+ 1 67.0417 -2.54
68.0243 C2H2N3+ 1 68.0243 -0.64
68.0494 C4H6N+ 1 68.0495 -0.82
74.0058 C2H4NS+ 1 74.0059 -0.9
78.0085 C3N3+ 1 78.0087 -1.71
81.0446 C4H5N2+ 1 81.0447 -1.41
82.0399 C3H4N3+ 1 82.04 -0.77
84.9853 C2HN2S+ 1 84.9855 -1.83
95.0603 C5H7N2+ 1 95.0604 -0.47
117.0481 C4H9N2S+ 1 117.0481 0.04
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
50.0151 39737 4
51.0228 196616.5 22
52.0182 418849.4 48
53.0022 1495706.5 172
54.0338 8661915 999
55.029 1783206.8 205
57.0447 5245857.5 605
58.9824 481349.3 55
58.995 295408.3 34
59.9902 430687.5 49
60.0027 89032.7 10
61.0106 4858163 560
66.0337 190264.1 21
67.0415 47973.4 5
68.0243 3704361 427
68.0494 1952027.2 225
74.0058 2664912.5 307
78.0085 49564.4 5
81.0446 315141.1 36
82.0399 2218219.5 255
84.9853 73577.4 8
95.0603 4132796.8 476
117.0481 48928.6 5
//
