ACCESSION: MSBNK-Eawag-EQ372206
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0002-9000000000-d8853f62b77fc7f6ab01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.018 C3H2N+ 1 52.0182 -3.37
53.0022 C3HO+ 1 53.0022 -0.02
54.0338 C3H4N+ 1 54.0338 -0.29
55.029 C2H3N2+ 1 55.0291 -0.45
57.0447 C2H5N2+ 1 57.0447 -0.61
61.0106 C2H5S+ 1 61.0106 -0.62
66.0338 C4H4N+ 1 66.0338 -0.54
68.0243 C2H2N3+ 1 68.0243 -0.93
68.0494 C4H6N+ 1 68.0495 -0.96
69.0446 C3H5N2+ 1 69.0447 -1.95
74.0058 C2H4NS+ 1 74.0059 -1.57
76.0214 C2H6NS+ 1 76.0215 -1.67
82.0399 C3H4N3+ 1 82.04 -0.9
83.0603 C4H7N2+ 1 83.0604 -1.14
86.0058 C3H4NS+ 1 86.0059 -1.12
95.0603 C5H7N2+ 1 95.0604 -0.89
99.0664 C3H7N4+ 1 99.0665 -0.83
103.0323 C3H7N2S+ 1 103.0324 -1.12
117.048 C4H9N2S+ 1 117.0481 -0.73
128.0275 C4H6N3S+ 1 128.0277 -1.29
132.0588 C4H10N3S+ 1 132.059 -1.63
159.0697 C5H11N4S+ 1 159.0699 -1.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
52.018 208243.1 1
53.0022 347133.4 1
54.0338 24348476 124
55.029 753095.6 3
57.0447 22195978 113
61.0106 25907434 132
66.0338 296183.5 1
68.0243 5218411.5 26
68.0494 5076170 25
69.0446 455936.1 2
74.0058 1569915.5 8
76.0214 432554.7 2
82.0399 27413676 140
83.0603 826562.9 4
86.0058 616037.4 3
95.0603 195136560 999
99.0664 15316058 78
103.0323 1598621.4 8
117.048 31609646 161
128.0275 1422065.4 7
132.0588 206855.4 1
159.0697 326869.5 1
//
