ACCESSION: MSBNK-Eawag-EA273812
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$SPLASH: splash10-0ugj-3900000000-434d7b6403689d148c26
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.01
56.0495 C3H6N+ 1 56.0495 0.26
61.0107 C2H5S+ 1 61.0106 1.35
68.0494 C4H6N+ 1 68.0495 -0.67
81.0335 C5H5O+ 1 81.0335 0.11
83.0603 C4H7N2+ 1 83.0604 -0.3
88.0215 C3H6NS+ 1 88.0215 -0.64
94.0413 C6H6O+ 1 94.0413 0.36
94.0654 C6H8N+ 1 94.0651 3.34
95.0492 C6H7O+ 1 95.0491 0.93
97.076 C5H9N2+ 1 97.076 -0.05
98.0839 C5H10N2+ 1 98.0838 0.1
101.0296 C4H7NS+ 1 101.0294 1.96
102.0372 C4H8NS+ 1 102.0372 0.23
107.0492 C7H7O+ 1 107.0491 0.46
109.0763 C6H9N2+ 1 109.076 2.71
110.0604 C6H8NO+ 1 110.06 3.09
115.0325 C4H7N2S+ 1 115.0324 0.12
117.0483 C4H9N2S+ 1 117.0481 1.57
121.0761 C7H9N2+ 1 121.076 0.62
124.0762 C7H10NO+ 1 124.0757 4.27
125.0056 C6H5OS+ 1 125.0056 -0.02
129.0481 C5H9N2S+ 1 129.0481 0.03
130.0559 C5H10N2S+ 1 130.0559 -0.47
132.0443 H10N3O3S+ 2 132.0437 4.02
133.052 C8H7NO+ 2 133.0522 -1.32
134.0599 C8H8NO+ 2 134.06 -1.42
135.0259 C8H7S+ 1 135.0263 -2.72
135.0917 C8H11N2+ 2 135.0917 0.11
148.0757 C9H10NO+ 2 148.0757 0.27
149.0715 C8H9N2O+ 1 149.0709 3.69
151.0214 C8H7OS+ 1 151.0212 1.31
163.0866 C9H11N2O+ 2 163.0866 -0.18
164.0946 C9H12N2O+ 2 164.0944 0.95
165.1023 C9H13N2O+ 2 165.1022 0.31
177.1021 C10H13N2O+ 2 177.1022 -0.62
178.0319 C9H8NOS+ 1 178.0321 -1.13
181.0793 C9H13N2S+ 1 181.0794 -0.58
191.1178 C11H15N2O+ 2 191.1179 -0.68
270.0952 C10H14N4O5+ 1 270.0959 -2.45
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
55.0416 3134.3 26
56.0495 3993.4 33
61.0107 5747.1 48
68.0494 2113.9 17
81.0335 65557.3 550
83.0603 3711.9 31
88.0215 2574.3 21
94.0413 2777.7 23
94.0654 3323.3 27
95.0492 3491.2 29
97.076 59625.4 500
98.0839 23802.8 199
101.0296 2971.8 24
102.0372 119037.8 999
107.0492 23017 193
109.0763 2099.4 17
110.0604 2573.3 21
115.0325 2712.5 22
117.0483 4860.4 40
121.0761 12885 108
124.0762 2416.8 20
125.0056 88977.6 746
129.0481 5328.3 44
130.0559 17586.1 147
132.0443 7785.2 65
133.052 7238.6 60
134.0599 3379.2 28
135.0259 3846.5 32
135.0917 21152.4 177
148.0757 27927.5 234
149.0715 4461.8 37
151.0214 2668.5 22
163.0866 10085.7 84
164.0946 2130.7 17
165.1023 8882.9 74
177.1021 11344.7 95
178.0319 3928.8 32
181.0793 2329.8 19
191.1178 3581.9 30
270.0952 2933.7 24
//
