ACCESSION: MSBNK-Eawag-EQ372208
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-114j-9000000000-89e11e4ab1dbea690ecd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.023 C4H3+ 1 51.0229 0.66
52.0182 C3H2N+ 1 52.0182 0.09
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.63
54.0338 C3H4N+ 1 54.0338 -0.1
55.0291 C2H3N2+ 1 55.0291 -0.26
56.0495 C3H6N+ 1 56.0495 0.97
57.0447 C2H5N2+ 1 57.0447 -0.26
58.9823 CHNS+ 1 58.9824 -2.06
58.995 C2H3S+ 1 58.995 0.72
59.9902 CH2NS+ 1 59.9902 -0.27
60.0028 C2H4S+ 1 60.0028 -0.88
61.0106 C2H5S+ 1 61.0106 -0.45
66.0338 C4H4N+ 1 66.0338 -0.54
67.0416 C4H5N+ 1 67.0417 -0.9
68.0243 C2H2N3+ 1 68.0243 -0.79
68.0494 C4H6N+ 1 68.0495 -0.67
69.0447 C3H5N2+ 1 69.0447 0.08
74.0058 C2H4NS+ 1 74.0059 -1.03
76.0214 C2H6NS+ 1 76.0215 -1.93
78.0086 C3N3+ 1 78.0087 -1.2
81.0447 C4H5N2+ 1 81.0447 -0.55
82.0399 C3H4N3+ 1 82.04 -0.65
83.0604 C4H7N2+ 1 83.0604 0.06
84.9855 C2HN2S+ 1 84.9855 -0.42
86.006 C3H4NS+ 1 86.0059 1.44
94.0524 C5H6N2+ 1 94.0525 -1.91
95.0603 C5H7N2+ 1 95.0604 -0.26
103.0324 C3H7N2S+ 1 103.0324 -0.54
117.0481 C4H9N2S+ 1 117.0481 -0.22
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
50.0151 51302.2 2
51.023 157199.6 8
52.0182 252067.1 13
53.0022 1508401.5 78
53.0386 227306.3 11
54.0338 19177816 999
55.0291 2505506.5 130
56.0495 70147 3
57.0447 9801207 510
58.9823 89597.9 4
58.995 377051.8 19
59.9902 477909.3 24
60.0028 161772 8
61.0106 11112197 578
66.0338 220586 11
67.0416 73507.4 3
68.0243 4906809 255
68.0494 4393907.5 228
69.0447 175183.9 9
74.0058 4165557.2 216
76.0214 43573.9 2
78.0086 97500.5 5
81.0447 340846.3 17
82.0399 6712358 349
83.0604 54902 2
84.9855 54175.7 2
86.006 48184.9 2
94.0524 42234.3 2
95.0603 18821046 980
103.0324 70384.8 3
117.0481 877180.4 45
//
