ACCESSION: MSBNK-Eawag-EA019607
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 90%; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$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$SPLASH: splash10-0f8a-6900000000-6641dd270863ff1455a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -1.83
56.0494 C3H6N+ 1 56.0495 -1.53
57.0448 C2H5N2+ 1 57.0447 0.62
58.0651 C3H8N+ 1 58.0651 -0.79
61.0106 C2H5S+ 1 61.0106 -0.78
68.0494 C4H6N+ 1 68.0495 -0.82
78.0464 C6H6+ 1 78.0464 0.62
79.0543 C6H7+ 1 79.0542 1.43
80.0492 C5H6N+ 1 80.0495 -3.19
81.0334 C5H5O+ 1 81.0335 -0.76
82.0649 C5H8N+ 1 82.0651 -3.24
83.0603 C4H7N2+ 1 83.0604 -0.66
88.0213 C3H6NS+ 1 88.0215 -2.69
91.0539 C7H7+ 1 91.0542 -3.15
94.0411 C6H6O+ 1 94.0413 -2.09
94.0651 C6H8N+ 1 94.0651 -0.27
95.0491 C6H7O+ 1 95.0491 -0.22
95.0727 C6H9N+ 1 95.073 -2.43
96.0684 C5H8N2+ 1 96.0682 2.61
97.0108 C5H5S+ 1 97.0106 1.06
97.0759 C5H9N2+ 1 97.076 -0.98
98.0838 C5H10N2+ 1 98.0838 -0.51
101.0294 C4H7NS+ 1 101.0294 0.78
102.0371 C4H8NS+ 1 102.0372 -0.65
106.0654 C7H8N+ 1 106.0651 2.77
107.0491 C7H7O+ 1 107.0491 -0.48
108.057 C7H8O+ 1 108.057 0.59
108.0808 C7H10N+ 1 108.0808 0.32
109.0758 C6H9N2+ 1 109.076 -2.24
110.0597 C6H8NO+ 1 110.06 -3.55
110.0961 C7H12N+ 1 110.0964 -2.6
115.0324 C4H7N2S+ 1 115.0324 -0.48
117.0477 C4H9N2S+ 1 117.0481 -2.95
118.0649 C8H8N+ 2 118.0651 -2.33
120.0807 C8H10N+ 1 120.0808 -0.21
121.0758 C7H9N2+ 1 121.076 -1.69
122.0598 C7H8NO+ 1 122.06 -2.3
125.0055 C6H5OS+ 1 125.0056 -0.74
129.0481 C5H9N2S+ 1 129.0481 0.27
130.0558 C5H10N2S+ 1 130.0559 -1.01
132.0443 C8H6NO+ 2 132.0444 -0.46
133.0521 C8H7NO+ 2 133.0522 -1.09
134.0596 H12N3O3S+ 2 134.0594 1.43
135.0915 C8H11N2+ 2 135.0917 -1.37
147.092 C9H11N2+ 1 147.0917 2.01
148.0755 C9H10NO+ 2 148.0757 -1.02
150.0373 C8H8NS+ 1 150.0372 0.36
151.0205 C8H7OS+ 2 151.0212 -4.78
163.0863 C9H11N2O+ 2 163.0866 -1.59
167.0639 C8H11N2S+ 1 167.0637 0.62
177.1019 C10H13N2O+ 2 177.1022 -1.63
178.0317 C9H8NOS+ 1 178.0321 -2.25
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
55.0416 15170 45
56.0494 16061.5 47
57.0448 8095.6 24
58.0651 5749.4 17
61.0106 30704 91
68.0494 11129.5 33
78.0464 3819.4 11
79.0543 9502.9 28
80.0492 5585.4 16
81.0334 273309.8 813
82.0649 9154.4 27
83.0603 19420.2 57
88.0213 7984.6 23
91.0539 11552.7 34
94.0411 6152.8 18
94.0651 25065.2 74
95.0491 13412.2 39
95.0727 4589.6 13
96.0684 4599.9 13
97.0108 14067.3 41
97.0759 176283.8 524
98.0838 29585.3 88
101.0294 4884.4 14
102.0371 335445.6 999
106.0654 5170.2 15
107.0491 84089.1 250
108.057 5417.7 16
108.0808 6485.3 19
109.0758 4920 14
110.0597 5967.6 17
110.0961 19454.6 57
115.0324 8275.9 24
117.0477 13063.7 38
118.0649 17583.5 52
120.0807 7529.1 22
121.0758 41581.7 123
122.0598 5729 17
125.0055 128587.7 382
129.0481 18060.5 53
130.0558 30215.8 89
132.0443 45639.4 135
133.0521 33937.7 101
134.0596 9431.6 28
135.0915 46338.1 138
147.092 4266.8 12
148.0755 56391.8 167
150.0373 9165.5 27
151.0205 6441.7 19
163.0863 19122.9 56
167.0639 5232.5 15
177.1019 12708.9 37
178.0317 14077.2 41
//
