ACCESSION: MSBNK-LCSB-LU112105
RECORD_TITLE: Famotidine; LC-ESI-QFT; MS2; CE: 75; 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 4210
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4209
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 7848165.5
MS$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$SPLASH: splash10-08g0-2900000000-a35079ab8d4dedb7c418
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 1.16
61.0108 C2H5S+ 1 61.0106 1.91
68.0244 C2H2N3+ 1 68.0243 0.83
69.0447 C3H5N2+ 1 69.0447 0.3
70.995 C3H3S+ 1 70.995 0.13
71.0604 C3H7N2+ 1 71.0604 0.13
76.0215 C2H6NS+ 1 76.0215 -0.81
79.0292 C4H3N2+ 1 79.0291 1.7
84.9853 C2HN2S+ 1 84.9855 -2.55
85.0509 C2H5N4+ 1 85.0509 0.5
86.0059 C3H4NS+ 1 86.0059 0.58
88.0216 C3H6NS+ 1 88.0215 0.61
102.0121 C2H4N3S+ 2 102.012 1
103.0325 C3H7N2S+ 1 103.0324 1
111.0013 C4H3N2S+ 1 111.0011 1.3
113.0169 C4H5N2S+ 1 113.0168 0.55
114.0247 C4H6N2S+ 1 114.0246 0.79
115.0325 C4H7N2S+ 1 115.0324 0.82
131.0275 C4H7N2OS+ 2 131.0274 1.14
138.0122 C5H4N3S+ 2 138.012 0.98
139.02 C5H5N3S+ 2 139.0199 1.21
145.0435 C5H9N2OS+ 3 145.043 3.12
147.0046 C4H7N2S2+ 2 147.0045 0.67
155.0387 C5H7N4S+ 2 155.0386 0.65
156.0229 C5H6N3OS+ 4 156.0226 1.69
156.0465 C5H8N4S+ 2 156.0464 0.38
170.0386 C6H8N3OS+ 4 170.0383 1.8
171.9999 C5H6N3S2+ 3 171.9998 0.7
189.0265 C5H9N4S2+ 3 189.0263 1.2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
54.0339 134871 111
61.0108 2670.2 2
68.0244 7649.2 6
69.0447 26041.7 21
70.995 117738.3 97
71.0604 506445.6 417
76.0215 3410.3 2
79.0292 7479.9 6
84.9853 3175.9 2
85.0509 32554 26
86.0059 56002.2 46
88.0216 15937.8 13
102.0121 43890.8 36
103.0325 7999 6
111.0013 13756.7 11
113.0169 1212435.5 999
114.0247 31891.4 26
115.0325 9293.1 7
131.0275 7004.9 5
138.0122 706855.7 582
139.02 9646.2 7
145.0435 5855.6 4
147.0046 68738.4 56
155.0387 930300.9 766
156.0229 8586.3 7
156.0465 52605.2 43
170.0386 9413.7 7
171.9999 39681.6 32
189.0265 53666.2 44
//
