ACCESSION: MSBNK-Eawag-EA273803
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2738
CH$NAME: Ranitidine N-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, N-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS
73857-20-2
CH$LINK: PUBCHEM
CID:3033888
CH$LINK: INCHIKEY
DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER
2298463
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1444
MS$FOCUSED_ION: PRECURSOR_M/Z 331.1435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-004i-1910000000-b8c31afab9a44aca651a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0335 C5H5O+ 1 81.0335 0.36
83.0607 C4H7N2+ 1 83.0604 3.92
88.0216 C3H6NS+ 1 88.0215 1.06
95.049 C6H7O+ 1 95.0491 -2.01
97.0761 C5H9N2+ 1 97.076 0.88
98.0839 C5H10N2+ 1 98.0838 0.41
102.0372 C4H8NS+ 1 102.0372 0.42
113.0707 C5H9N2O+ 1 113.0709 -2.21
114.0788 C5H10N2O+ 1 114.0788 0.31
117.0478 C4H9N2S+ 1 117.0481 -2.36
118.0321 C4H8NOS+ 1 118.0321 -0.01
124.0758 C7H10NO+ 1 124.0757 0.56
125.0057 C6H5OS+ 1 125.0056 0.86
130.056 C5H10N2S+ 1 130.0559 0.69
131.0636 C5H11N2S+ 1 131.0637 -0.88
144.0769 C5H10N3O2+ 1 144.0768 0.81
145.0436 C5H9N2OS+ 1 145.043 4.13
147.0592 C5H11N2OS+ 1 147.0587 3.6
153.0371 C8H9OS+ 1 153.0369 1.62
154.0557 C7H10N2S+ 1 154.0559 -1.17
164.0939 CH16N4O3S+ 2 164.0938 1.02
165.1023 C9H13N2O+ 2 165.1022 0.49
167.0639 C8H11N2S+ 1 167.0637 1.16
170.0634 C8H12NOS+ 1 170.0634 -0.13
176.049 C5H10N3O2S+ 2 176.0488 0.89
177.1018 C2H17N4O3S+ 2 177.1016 1.14
178.1108 C10H14N2O+ 1 178.1101 4.35
181.0791 C9H13N2S+ 1 181.0794 -1.36
191.1179 C11H15N2O+ 2 191.1179 0.21
193.0557 C10H11NOS+ 1 193.0556 0.38
195.0713 C10H13NOS+ 1 195.0712 0.53
224.098 C11H16N2OS+ 1 224.0978 1
225.106 C11H17N2OS+ 1 225.1056 1.69
241.0998 C11H17N2O2S+ 1 241.1005 -3.22
270.0909 C11H16N3O3S+ 2 270.0907 0.89
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
81.0335 11459 24
83.0607 3174.3 6
88.0216 13608.2 28
95.049 5432.6 11
97.0761 11821.2 25
98.0839 80324 170
102.0372 38439.9 81
113.0707 3798 8
114.0788 6324.3 13
117.0478 5345.9 11
118.0321 5582.1 11
124.0758 97021.7 206
125.0057 81095.7 172
130.056 131593.2 279
131.0636 8043.5 17
144.0769 73246.9 155
145.0436 7382.9 15
147.0592 7031.3 14
153.0371 15043.6 31
154.0557 2748.6 5
164.0939 8419 17
165.1023 30396.5 64
167.0639 11215.5 23
170.0634 28405.9 60
176.049 470373.2 999
177.1018 4684.4 9
178.1108 4358.9 9
181.0791 14130 30
191.1179 42025.7 89
193.0557 15867.1 33
195.0713 4946.5 10
224.098 102435.9 217
225.106 5260 11
241.0998 4988.6 10
270.0909 62155.3 132
//
