ACCESSION: MSBNK-Eawag-EA019612
RECORD_TITLE: Ranitidine; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$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$SPLASH: splash10-0ugj-3900000000-19db1770011ff7821179
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0336 C3H4N+ 1 54.0338 -3.8
55.0416 C3H5N+ 1 55.0417 -0.92
56.0495 C3H6N+ 1 56.0495 -0.1
57.0447 C2H5N2+ 1 57.0447 -0.78
58.065 C3H8N+ 1 58.0651 -1.3
60.0029 C2H4S+ 1 60.0028 1.62
60.9981 CH3NS+ 1 60.9981 0.47
61.0106 C2H5S+ 1 61.0106 -0.45
68.0495 C4H6N+ 1 68.0495 0.8
71.0604 C3H7N2+ 1 71.0604 -0.21
79.0542 C6H7+ 1 79.0542 -0.97
80.0495 C5H6N+ 1 80.0495 -0.07
81.0335 C5H5O+ 1 81.0335 0.11
82.0651 C5H8N+ 1 82.0651 -0.07
83.0603 C4H7N2+ 1 83.0604 -0.3
84.0682 C4H8N2+ 1 84.0682 -0.12
88.0215 C3H6NS+ 1 88.0215 -0.64
91.0542 C7H7+ 1 91.0542 -0.62
94.0412 C6H6O+ 1 94.0413 -1.77
94.0652 C6H8N+ 1 94.0651 0.47
95.0491 C6H7O+ 1 95.0491 -0.43
95.0729 C6H9N+ 1 95.073 -0.11
97.076 C5H9N2+ 1 97.076 -0.15
98.0838 C5H10N2+ 1 98.0838 -0.3
101.0294 C4H7NS+ 1 101.0294 -0.12
102.0372 C4H8NS+ 1 102.0372 0.23
106.0648 C7H8N+ 1 106.0651 -3.16
107.0491 C7H7O+ 1 107.0491 -0.2
108.0568 C7H8O+ 1 108.057 -1.63
108.0807 C7H10N+ 1 108.0808 -1.16
109.0283 C6H5O2+ 1 109.0284 -0.88
109.0762 C6H9N2+ 1 109.076 1.33
110.0601 C6H8NO+ 1 110.06 0.72
110.0964 C7H12N+ 1 110.0964 -0.42
115.0323 C4H7N2S+ 1 115.0324 -1.7
117.0481 C4H9N2S+ 1 117.0481 -0.05
118.0649 C8H8N+ 2 118.0651 -1.74
120.0808 C8H10N+ 1 120.0808 0.62
121.076 C7H9N2+ 1 121.076 -0.2
123.0264 C7H7S+ 1 123.0263 0.67
124.0757 C7H10NO+ 1 124.0757 0.32
125.0056 C6H5OS+ 1 125.0056 0.14
129.048 C5H9N2S+ 1 129.0481 -0.59
130.0559 C5H10N2S+ 1 130.0559 -0.39
131.064 C5H11N2S+ 1 131.0637 2.02
132.0444 C8H6NO+ 2 132.0444 0
133.0522 C8H7NO+ 2 133.0522 -0.04
133.0759 C8H9N2+ 2 133.076 -0.71
134.0602 C8H8NO+ 1 134.06 0.97
134.0843 C8H10N2+ 1 134.0838 3.36
135.0263 C8H7S+ 1 135.0263 -0.35
135.0916 C8H11N2+ 2 135.0917 -0.26
136.0757 C8H10NO+ 2 136.0757 -0.08
137.1072 C8H13N2+ 2 137.1073 -1.06
147.0678 C9H9NO+ 2 147.0679 -0.38
147.0919 C9H11N2+ 1 147.0917 1.46
148.0756 C9H10NO+ 2 148.0757 -0.27
149.0709 C8H9N2O+ 2 149.0709 -0.26
149.1075 C9H13N2+ 1 149.1073 0.91
150.0375 C8H8NS+ 1 150.0372 1.96
150.0921 C9H12NO+ 1 150.0913 4.86
151.0211 C8H7OS+ 1 151.0212 -0.74
159.0459 C5H9N3OS+ 1 159.0461 -1.03
163.0865 C9H11N2O+ 2 163.0866 -0.36
165.1023 C9H13N2O+ 2 165.1022 0.18
167.0637 C8H11N2S+ 1 167.0637 -0.15
176.0495 C13H6N+ 3 176.0495 -0.03
177.1022 C10H13N2O+ 2 177.1022 -0.34
178.032 C9H8NOS+ 1 178.0321 -0.51
181.0793 C9H13N2S+ 1 181.0794 -0.69
191.1179 C11H15N2O+ 2 191.1179 0.21
192.0477 C10H10NOS+ 1 192.0478 -0.42
209.0745 C10H13N2OS+ 1 209.0743 0.72
223.0898 C11H15N2OS+ 1 223.09 -0.85
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
54.0336 2322.4 6
55.0416 10244 30
56.0495 8996.3 26
57.0447 3617.2 10
58.065 5392.2 15
60.0029 3007 8
60.9981 2291.8 6
61.0106 12958.5 38
68.0495 4361.9 12
71.0604 3607.1 10
79.0542 4602.6 13
80.0495 2967.3 8
81.0335 154056.4 453
82.0651 4775.1 14
83.0603 12963.3 38
84.0682 4463.9 13
88.0215 5874 17
91.0542 5001 14
94.0412 3128.1 9
94.0652 6966.1 20
95.0491 15424.1 45
95.0729 6423.8 18
97.076 129617.9 381
98.0838 65879.5 194
101.0294 3443.1 10
102.0372 339062.4 999
106.0648 2854 8
107.0491 40676.2 119
108.0568 4764.3 14
108.0807 8419.8 24
109.0283 2591 7
109.0762 2268.1 6
110.0601 10070.1 29
110.0964 24608 72
115.0323 4808.4 14
117.0481 13256.9 39
118.0649 7751.5 22
120.0808 6474.1 19
121.076 29827.7 87
123.0264 2270.2 6
124.0757 6969.8 20
125.0056 240637.1 709
129.048 10656.8 31
130.0559 53272.4 156
131.064 3110.1 9
132.0444 21840.6 64
133.0522 20569 60
133.0759 2840.1 8
134.0602 5063.7 14
134.0843 2381.8 7
135.0263 4995.1 14
135.0916 44845.8 132
136.0757 3037.6 8
137.1072 2406.9 7
147.0678 11119.8 32
147.0919 5394.8 15
148.0756 66548.2 196
149.0709 18154.9 53
149.1075 2543.3 7
150.0375 2416.9 7
150.0921 2147.5 6
151.0211 7225.3 21
159.0459 5662.4 16
163.0865 23507.6 69
165.1023 16969.6 49
167.0637 9713.6 28
176.0495 7404.6 21
177.1022 34570.1 101
178.032 14218.2 41
181.0793 4937.5 14
191.1179 8821.4 25
192.0477 8273 24
209.0745 3481.9 10
223.0898 2696.8 7
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