ACCESSION: MSBNK-Eawag-EA019606
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0ugj-3900000000-6bf7695693403dfcd90e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -1.46
56.0493 C3H6N+ 1 56.0495 -2.42
57.0447 C2H5N2+ 1 57.0447 -0.26
58.0651 C3H8N+ 1 58.0651 -0.44
60.003 C2H4S+ 1 60.0028 2.62
61.0106 C2H5S+ 1 61.0106 -0.12
68.0494 C4H6N+ 1 68.0495 -0.82
71.0605 C3H7N2+ 1 71.0604 1.62
79.0544 C6H7+ 1 79.0542 2.07
81.0335 C5H5O+ 1 81.0335 -0.26
82.0649 C5H8N+ 1 82.0651 -2.38
83.0604 C4H7N2+ 1 83.0604 0.79
84.0681 C4H8N2+ 1 84.0682 -1.3
88.0215 C3H6NS+ 1 88.0215 -0.64
91.0539 C7H7+ 1 91.0542 -3.92
94.0413 C6H6O+ 1 94.0413 -0.28
94.0653 C6H8N+ 1 94.0651 2.07
95.0492 C6H7O+ 1 95.0491 0.2
95.0727 C6H9N+ 1 95.073 -2.85
97.076 C5H9N2+ 1 97.076 -0.67
98.0838 C5H10N2+ 1 98.0838 -0.61
101.0292 C4H7NS+ 1 101.0294 -1.6
102.0372 C4H8NS+ 1 102.0372 -0.16
106.0653 C7H8N+ 1 106.0651 2.02
107.0491 C7H7O+ 1 107.0491 -0.29
108.0573 C7H8O+ 1 108.057 3.09
108.0808 C7H10N+ 1 108.0808 -0.15
109.0761 C6H9N2+ 1 109.076 0.87
110.0598 C6H8NO+ 1 110.06 -2.09
110.0964 C7H12N+ 1 110.0964 -0.33
115.0322 C4H7N2S+ 1 115.0324 -2.22
117.0482 C4H9N2S+ 1 117.0481 0.55
118.0651 C8H8N+ 1 118.0651 0.12
120.0812 C8H10N+ 1 120.0808 3.87
121.076 C7H9N2+ 1 121.076 -0.62
122.0601 C7H8NO+ 1 122.06 0.73
124.0756 C7H10NO+ 1 124.0757 -0.65
125.0055 C6H5OS+ 1 125.0056 -0.26
129.0482 C5H9N2S+ 1 129.0481 0.89
130.0558 C5H10N2S+ 1 130.0559 -0.77
133.0521 C8H7NO+ 2 133.0522 -0.64
134.0592 H12N3O3S+ 2 134.0594 -1.33
135.0262 C8H7S+ 1 135.0263 -0.58
135.0917 C8H11N2+ 2 135.0917 -0.04
136.0757 C8H10NO+ 1 136.0757 0.44
147.0682 C9H9NO+ 1 147.0679 2.14
147.091 C9H11N2+ 2 147.0917 -4.86
148.0756 C9H10NO+ 2 148.0757 -0.75
149.0707 C8H9N2O+ 2 149.0709 -1.34
151.0215 C8H7OS+ 1 151.0212 2.04
159.0453 C5H9N3OS+ 1 159.0461 -4.68
163.0864 C9H11N2O+ 2 163.0866 -1.47
165.1023 C9H13N2O+ 2 165.1022 0.25
167.063 C8H11N2S+ 1 167.0637 -4.64
177.1021 C10H13N2O+ 2 177.1022 -0.67
178.0322 C9H8NOS+ 1 178.0321 0.61
181.08 C9H13N2S+ 1 181.0794 3.34
191.1178 C11H15N2O+ 2 191.1179 -0.68
192.0475 C10H10NOS+ 1 192.0478 -1.26
252.0823 C13H16O3S+ 1 252.0815 3.31
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
55.0416 10736.7 24
56.0493 12807.5 29
57.0447 4563.9 10
58.0651 6575.4 15
60.003 3862.3 8
61.0106 12578.9 29
68.0494 7288.9 16
71.0605 4840 11
79.0544 5313 12
81.0335 193943.9 448
82.0649 8722 20
83.0604 18227.1 42
84.0681 11831.5 27
88.0215 8351.3 19
91.0539 6062.3 14
94.0413 4680.1 10
94.0653 12755.5 29
95.0492 19028.7 43
95.0727 4491 10
97.076 164266.2 379
98.0838 75170 173
101.0292 6569.2 15
102.0372 432363.1 999
106.0653 6502.6 15
107.0491 61730.2 142
108.0573 4668.6 10
108.0808 8613.9 19
109.0761 4276.8 9
110.0598 12531.6 28
110.0964 39441.6 91
115.0322 4626.4 10
117.0482 17391.4 40
118.0651 8027.2 18
120.0812 5212.3 12
121.076 48594.3 112
122.0601 6082.9 14
124.0756 12156.6 28
125.0055 309061.7 714
129.0482 19160.5 44
130.0558 78859.2 182
133.0521 23115.1 53
134.0592 5262.3 12
135.0262 8621.8 19
135.0917 56567.9 130
136.0757 4278.1 9
147.0682 9225.4 21
147.091 6438.2 14
148.0756 93256.5 215
149.0707 20960.1 48
151.0215 10229.1 23
159.0453 6587.5 15
163.0864 26595.1 61
165.1023 18341.6 42
167.063 9684.6 22
177.1021 41853 96
178.0322 15737.3 36
181.08 9327 21
191.1178 13094.9 30
192.0475 12056.5 27
252.0823 2680.7 6
//
