ACCESSION: MSBNK-Eawag_Additional_Specs-ET300102
RECORD_TITLE: RAN-dm; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 3001
CH$NAME: RAN-dm
CH$NAME: Desmethyl Ranitidine
CH$NAME: (E)-1-N-methyl-1-N`-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H20N4O3S
CH$EXACT_MASS: 300.1256
CH$SMILES: CN/C(NCCSCC1=CC=C(CNC)O1)=C\[N+]([O-])=O
CH$IUPAC: InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
CH$LINK: CAS
66357-25-3
CH$LINK: PUBCHEM
CID:10380064
CH$LINK: INCHIKEY
WZLBVRXZNDXPPW-XYOKQWHBSA-N
CH$LINK: CHEMSPIDER
8555507
AC$INSTRUMENT: Q-Exactive + 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$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.238 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1704
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1329
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-004i-1910000000-9cea1041aa3d999988d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
88.0216 C3H6NS+ 1 88.0215 0.09
98.084 C5H10N2+ 1 98.0838 1.24
102.0369 C4H8NS+ 1 102.0372 -2.43
124.0757 C7H10NO+ 1 124.0757 0.02
125.0056 C6H5OS+ 1 125.0056 0.69
130.056 C5H10N2S+ 1 130.0559 0.35
144.077 C5H10N3O2+ 1 144.0768 2.04
153.037 C8H9OS+ 1 153.0369 0.81
165.1027 C9H13N2O+ 1 165.1022 2.88
170.0638 C8H12NOS+ 1 170.0634 1.99
176.049 C5H10N3O2S+ 1 176.0488 0.75
181.0793 C9H13N2S+ 1 181.0794 -0.38
191.1187 C11H15N2O+ 1 191.1179 4.13
193.0561 C10H11NOS+ 1 193.0556 2.59
196.9926 C11H3NOS+ 2 196.993 -1.99
211.0082 C12H5NOS+ 2 211.0086 -2.1
224.0977 C11H16N2OS+ 1 224.0978 -0.23
270.0904 C11H16N3O3S+ 1 270.0907 -1.07
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
88.0216 6436.8 69
98.084 26023.5 282
102.0369 2276.8 24
124.0757 17894.4 194
125.0056 18477 200
130.056 19155.5 208
144.077 9641.1 104
153.037 1654.5 17
165.1027 1731.3 18
170.0638 2333.3 25
176.049 91919.1 999
181.0793 1820.4 19
191.1187 6759 73
193.0561 2447.8 26
196.9926 11504.3 125
211.0082 3180.3 34
224.0977 15822.7 171
270.0904 2642.6 28
//
