ACCESSION: MSBNK-LCSB-LU112106
RECORD_TITLE: Famotidine; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1121
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4186
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4184
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Famotidine
CH$NAME: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C8H15N7O2S3
CH$EXACT_MASS: 337.0449
CH$SMILES: NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1
CH$IUPAC: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
CH$LINK: CAS
76824-35-6
CH$LINK: CHEBI
4975
CH$LINK: KEGG
D00318
CH$LINK: PUBCHEM
CID:3325
CH$LINK: INCHIKEY
XUFQPHANEAPEMJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3208
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.079 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 338.0522
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7333873.890625
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-03ki-5900000000-12bd76118af6bd800788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.81
61.0107 C2H5S+ 1 61.0106 0.47
68.0243 C2H2N3+ 1 68.0243 0.05
69.0447 C3H5N2+ 1 69.0447 -0.03
70.995 C3H3S+ 1 70.995 -0.08
71.0604 C3H7N2+ 1 71.0604 -0.3
76.0216 C2H6NS+ 1 76.0215 0.49
79.0291 C4H3N2+ 1 79.0291 0.54
84.9856 C2HN2S+ 1 84.9855 0.96
85.0509 C2H5N4+ 1 85.0509 0.5
86.0059 C3H4NS+ 1 86.0059 0.23
88.0216 C3H6NS+ 1 88.0215 0.87
102.0121 C2H4N3S+ 2 102.012 0.63
103.0324 C3H7N2S+ 1 103.0324 -0.33
111.0012 C4H3N2S+ 1 111.0011 0.61
113.0168 C4H5N2S+ 1 113.0168 0.08
114.0246 C4H6N2S+ 1 114.0246 -0.08
115.0327 C4H7N2S+ 1 115.0324 2.15
131.0274 C4H7N2OS+ 2 131.0274 0.44
138.0121 C5H4N3S+ 2 138.012 0.42
139.02 C5H5N3S+ 2 139.0199 0.99
145.0429 C5H9N2OS+ 3 145.043 -0.77
147.0045 C4H7N2S2+ 2 147.0045 -0.06
155.0386 C5H7N4S+ 2 155.0386 0.16
156.0225 C5H6N3OS+ 4 156.0226 -0.86
156.0465 C5H8N4S+ 2 156.0464 0.57
170.0385 C6H8N3OS+ 4 170.0383 1.44
171.9999 C5H6N3S2+ 3 171.9998 0.61
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
54.0339 213376.4 173
61.0107 7020.8 5
68.0243 22106.7 18
69.0447 62703.2 51
70.995 370978 302
71.0604 365756.3 297
76.0216 6093.3 4
79.0291 13654.1 11
84.9856 7295.8 5
85.0509 78209.1 63
86.0059 150866 122
88.0216 18274.1 14
102.0121 37764.9 30
103.0324 6677.3 5
111.0012 30598.5 24
113.0168 1226403.8 999
114.0246 88675.1 72
115.0327 5410.4 4
131.0274 9493.4 7
138.0121 560523.4 456
139.02 29868.7 24
145.0429 5846.7 4
147.0045 21655.4 17
155.0386 204990.5 166
156.0225 6267.3 5
156.0465 36617.9 29
170.0385 5155 4
171.9999 5751.8 4
//
