ACCESSION: MSBNK-Eawag-EQ372207
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0002-9000000000-a5bdbde532dc871c2dc3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.28
53.0022 C3HO+ 1 53.0022 -0.21
53.0386 C4H5+ 1 53.0386 0.06
54.0338 C3H4N+ 1 54.0338 -0.29
55.029 C2H3N2+ 1 55.0291 -0.63
57.0447 C2H5N2+ 1 57.0447 -0.61
58.995 C2H3S+ 1 58.995 -0.3
59.9902 CH2NS+ 1 59.9902 -1.11
61.0106 C2H5S+ 1 61.0106 -0.62
66.0338 C4H4N+ 1 66.0338 -0.69
68.0243 C2H2N3+ 1 68.0243 -0.93
68.0494 C4H6N+ 1 68.0495 -0.82
69.0447 C3H5N2+ 1 69.0447 -1.08
74.0058 C2H4NS+ 1 74.0059 -1.3
76.0213 C2H6NS+ 1 76.0215 -2.59
81.0446 C4H5N2+ 1 81.0447 -1.41
82.0399 C3H4N3+ 1 82.04 -0.9
83.0602 C4H7N2+ 1 83.0604 -1.74
84.9853 C2HN2S+ 1 84.9855 -2.06
86.0058 C3H4NS+ 1 86.0059 -0.54
95.0603 C5H7N2+ 1 95.0604 -0.89
96.068 C5H8N2+ 1 96.0682 -1.87
99.0665 C3H7N4+ 1 99.0665 -0.23
103.0324 C3H7N2S+ 1 103.0324 -0.73
117.048 C4H9N2S+ 1 117.0481 -0.82
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
52.0182 98765 1
53.0022 991237.1 14
53.0386 232373.8 3
54.0338 28680272 410
55.029 1995467.4 28
57.0447 15257478 218
58.995 409246.5 5
59.9902 349646.9 4
61.0106 19385998 277
66.0338 267289.6 3
68.0243 5494826.5 78
68.0494 6932726.5 99
69.0447 352398.6 5
74.0058 3477083.2 49
76.0213 220861 3
81.0446 200313.6 2
82.0399 15732894 224
83.0602 349532.2 4
84.9853 106930.1 1
86.0058 300410.6 4
95.0603 69872592 999
96.068 87564 1
99.0665 981712 14
103.0324 453122.3 6
117.048 5291425 75
//
