ACCESSION: MSBNK-Eawag-EQ372202
RECORD_TITLE: Cimetidine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0aos-2900000000-e8d9297512335ce612fb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0445 C2H5N2+ 1 57.0447 -3.94
61.0105 C2H5S+ 1 61.0106 -1.76
78.0372 C2H8NS+ 1 78.0372 -0.47
82.0398 C3H4N3+ 1 82.04 -2.6
95.0603 C5H7N2+ 1 95.0604 -1.1
99.0664 C3H7N4+ 1 99.0665 -1.04
103.0323 C3H7N2S+ 1 103.0324 -1.12
117.048 C4H9N2S+ 1 117.0481 -1.16
125.082 C5H9N4+ 1 125.0822 -1.14
128.0275 C4H6N3S+ 1 128.0277 -1.13
132.0588 C4H10N3S+ 1 132.059 -1.32
142.0433 C5H8N3S+ 1 142.0433 -0.17
155.0636 C7H11N2S+ 1 155.0637 -1
159.0697 C5H11N4S+ 1 159.0699 -1.03
172.0901 C7H14N3S+ 1 172.0903 -1.19
193.1193 C8H13N6+ 1 193.1196 -1.45
197.0852 C8H13N4S+ 1 197.0855 -1.74
211.1011 C9H15N4S+ 1 211.1012 -0.44
222.0808 C9H12N5S+ 1 222.0808 -0.06
253.1228 C10H17N6S+ 1 253.123 -0.68
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0445 975981.5 4
61.0105 1423212.2 6
78.0372 610251.3 2
82.0398 606542.5 2
95.0603 119797712 510
99.0664 7043949.5 29
103.0323 5841887 24
117.048 150098288 639
125.082 431203.2 1
128.0275 3074755 13
132.0588 669770 2
142.0433 387592.2 1
155.0636 2616285.5 11
159.0697 234589840 999
172.0901 10423802 44
193.1193 607673.8 2
197.0852 381858.6 1
211.1011 9526353 40
222.0808 647496.2 2
253.1228 32679292 139
//
