ACCESSION: MSBNK-Eawag-EA019613
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 196
CH$NAME: Ranitidine
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1413
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS
66357-35-5
CH$LINK: CHEBI
8776
CH$LINK: HMDB
HMDB01930
CH$LINK: KEGG
D00422
CH$LINK: PUBCHEM
CID:5039
CH$LINK: INCHIKEY
VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
4863
AC$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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$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$SPLASH: splash10-0f8a-5900000000-832e92905bd741949ba1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0337 C3H4N+ 1 54.0338 -1.4
55.0416 C3H5N+ 1 55.0417 -0.74
56.0494 C3H6N+ 1 56.0495 -0.81
57.0446 C2H5N2+ 1 57.0447 -1.31
58.065 C3H8N+ 1 58.0651 -1.65
60.0028 C2H4S+ 1 60.0028 -0.54
60.998 CH3NS+ 1 60.9981 -0.35
61.0106 C2H5S+ 1 61.0106 -0.62
68.0494 C4H6N+ 1 68.0495 -0.52
71.0604 C3H7N2+ 1 71.0604 0.22
78.0463 C6H6+ 1 78.0464 -0.92
79.0542 C6H7+ 1 79.0542 -0.59
80.0494 C5H6N+ 1 80.0495 -1.32
81.0335 C5H5O+ 1 81.0335 -0.01
82.0651 C5H8N+ 1 82.0651 -0.8
83.0603 C4H7N2+ 1 83.0604 -0.54
84.0681 C4H8N2+ 1 84.0682 -0.95
88.0215 C3H6NS+ 1 88.0215 -0.53
91.0542 C7H7+ 1 91.0542 -0.51
94.0412 C6H6O+ 1 94.0413 -1.02
94.0651 C6H8N+ 1 94.0651 -0.49
95.049 C6H7O+ 1 95.0491 -0.96
95.0728 C6H9N+ 1 95.073 -1.37
96.0683 C5H8N2+ 1 96.0682 0.63
97.0106 C5H5S+ 1 97.0106 -0.28
97.076 C5H9N2+ 1 97.076 -0.25
98.0838 C5H10N2+ 1 98.0838 -0.71
101.0169 C3H5N2S+ 1 101.0168 0.74
101.0293 C4H7NS+ 1 101.0294 -0.71
102.0372 C4H8NS+ 1 102.0372 -0.26
106.0651 C7H8N+ 1 106.0651 -0.62
107.0491 C7H7O+ 1 107.0491 -0.67
108.0569 C7H8O+ 1 108.057 -0.34
108.0807 C7H10N+ 1 108.0808 -0.52
109.0283 C6H5O2+ 1 109.0284 -1.15
109.0758 C6H9N2+ 1 109.076 -1.88
110.06 C6H8NO+ 1 110.06 -0.55
110.0964 C7H12N+ 1 110.0964 -0.69
115.0324 C4H7N2S+ 1 115.0324 -0.14
117.048 C4H9N2S+ 1 117.0481 -0.48
118.0321 C4H8NOS+ 1 118.0321 0.07
118.065 C8H8N+ 2 118.0651 -0.81
120.0806 C8H10N+ 2 120.0808 -1.13
121.0759 C7H9N2+ 1 121.076 -0.7
122.0598 C7H8NO+ 1 122.06 -1.64
123.0262 C7H7S+ 1 123.0263 -0.63
124.0755 C7H10NO+ 1 124.0757 -1.86
125.0055 C6H5OS+ 1 125.0056 -0.66
129.048 C5H9N2S+ 1 129.0481 -0.66
130.0558 C5H10N2S+ 1 130.0559 -0.54
131.0637 C5H11N2S+ 1 131.0637 -0.12
132.0443 C8H6NO+ 2 132.0444 -0.76
133.0521 C8H7NO+ 2 133.0522 -0.87
133.0759 C8H9N2+ 2 133.076 -0.64
134.06 C8H8NO+ 2 134.06 -0.3
134.0836 C8H10N2+ 2 134.0838 -1.71
135.0261 C8H7S+ 1 135.0263 -1.32
135.0916 C8H11N2+ 2 135.0917 -0.85
136.0757 C8H10NO+ 2 136.0757 0.07
137.1072 C8H13N2+ 2 137.1073 -0.84
147.0678 C9H9NO+ 2 147.0679 -0.24
147.0914 C9H11N2+ 2 147.0917 -1.66
148.0756 C9H10NO+ 2 148.0757 -0.61
149.0709 C8H9N2O+ 2 149.0709 -0.13
149.1074 C9H13N2+ 2 149.1073 0.37
150.0371 C8H8NS+ 1 150.0372 -0.78
150.0912 C9H12NO+ 2 150.0913 -1.2
151.0211 C8H7OS+ 1 151.0212 -0.48
160.0756 C10H10NO+ 2 160.0757 -0.38
163.0865 C9H11N2O+ 2 163.0866 -0.79
165.102 C9H13N2O+ 2 165.1022 -1.39
167.0636 C8H11N2S+ 1 167.0637 -0.99
176.0502 C13H6N+ 2 176.0495 4
177.1021 C10H13N2O+ 2 177.1022 -0.84
178.032 C9H8NOS+ 1 178.0321 -0.74
181.0789 C9H13N2S+ 1 181.0794 -2.68
192.0476 C10H10NOS+ 1 192.0478 -0.74
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
54.0337 1623.2 7
55.0416 5977.6 26
56.0494 15908.4 70
57.0446 1946.7 8
58.065 4521.9 19
60.0028 2193 9
60.998 1855.2 8
61.0106 16571.4 72
68.0494 6162.4 27
71.0604 2268 9
78.0463 1946.2 8
79.0542 6750.3 29
80.0494 5006.6 22
81.0335 201430.3 887
82.0651 5269.6 23
83.0603 15691.3 69
84.0681 1718.5 7
88.0215 5467.5 24
91.0542 7458.9 32
94.0412 3524.5 15
94.0651 16119.4 70
95.049 11088.3 48
95.0728 4374.8 19
96.0683 2591.1 11
97.0106 7041.3 31
97.076 129741.9 571
98.0838 22031.5 97
101.0169 1848 8
101.0293 1987.5 8
102.0372 226823.8 999
106.0651 5933.4 26
107.0491 49830.1 219
108.0569 4295.8 18
108.0807 7691.1 33
109.0283 1706.3 7
109.0758 1632.4 7
110.06 4886.2 21
110.0964 12759.4 56
115.0324 5513.3 24
117.048 7791.3 34
118.0321 1568.7 6
118.065 12891.8 56
120.0806 6675.1 29
121.0759 30763.7 135
122.0598 4006 17
123.0262 5015.9 22
124.0755 1974.6 8
125.0055 102734.7 452
129.048 12196.2 53
130.0558 24933.5 109
131.0637 3122.8 13
132.0443 33643.4 148
133.0521 27005.4 118
133.0759 3603.5 15
134.06 3715 16
134.0836 1486 6
135.0261 2361.4 10
135.0916 34965.1 153
136.0757 4432.9 19
137.1072 1843 8
147.0678 2168.4 9
147.0914 4796 21
148.0756 35710.8 157
149.0709 7194.4 31
149.1074 2151.9 9
150.0371 4733.9 20
150.0912 1264.1 5
151.0211 7495.8 33
160.0756 3408.1 15
163.0865 11586.6 51
165.102 2355.8 10
167.0636 4076.8 17
176.0502 2038 8
177.1021 12856.4 56
178.032 6100.7 26
181.0789 1466.8 6
192.0476 4111 18
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