ACCESSION: MSBNK-Eawag-EA273704
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 45%; 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 2737
CH$NAME: Ranitidine-S-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)sulfinyl)ethyl)-N'-methyl-2-nitro-
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O4S
CH$EXACT_MASS: 330.1362
CH$SMILES: [O-][N+](=O)\C=C(/NC)NCCS(=O)Cc1oc(cc1)CN(C)C
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS
73851-70-4
CH$LINK: PUBCHEM
CID:3033889
CH$LINK: INCHIKEY
SKHXRNHSZTXSLP-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER
2298464
AC$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 45 % (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$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 331.1445
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$SPLASH: splash10-03dr-2900000000-3591c7e0f50b1c0ed48c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -1.83
56.0492 C3H6N+ 1 56.0495 -4.2
58.0651 C3H8N+ 1 58.0651 0.07
66.0465 C5H6+ 1 66.0464 1.19
67.0543 C5H7+ 1 67.0542 1.24
68.0495 C4H6N+ 1 68.0495 0.36
81.0698 C6H9+ 1 81.0699 -0.45
82.0652 C5H8N+ 1 82.0651 0.66
84.0683 C4H8N2+ 1 84.0682 1.19
91.0542 C7H7+ 1 91.0542 -0.07
93.07 C7H9+ 1 93.0699 0.79
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.41
95.073 C6H9N+ 1 95.073 0.83
96.0571 C6H8O+ 1 96.057 1.18
97.0758 C5H9N2+ 1 97.076 -2.73
98.0838 C5H10N2+ 1 98.0838 -0.51
99.0554 C4H7N2O+ 1 99.0553 1.32
102.0372 C4H8NS+ 1 102.0372 -0.26
108.0808 C7H10N+ 1 108.0808 -0.05
110.0965 C7H12N+ 1 110.0964 0.86
117.0242 C4H7NOS+ 1 117.0243 -0.57
123.0673 C7H9NO+ 1 123.0679 -4.92
125.0054 C6H5OS+ 1 125.0056 -1.22
130.0562 C5H10N2S+ 1 130.0559 2.45
138.0914 C8H12NO+ 1 138.0913 0.5
139.0996 C8H13NO+ 1 139.0992 3.27
143.0159 C6H7O2S+ 1 143.0161 -1.73
146.0505 C5H10N2OS+ 1 146.0508 -1.95
147.0584 C5H11N2OS+ 1 147.0587 -1.97
176.0501 C13H6N+ 2 176.0495 3.43
192.0436 C11H4N4+ 3 192.043 2.93
222.0821 C11H14N2OS+ 1 222.0821 -0.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0416 3571.2 3
56.0492 4204.9 4
58.0651 21670.9 21
66.0465 8955.9 8
67.0543 4412 4
68.0495 36655.4 36
81.0698 18306.7 18
82.0652 31554.2 31
84.0683 13116.1 13
91.0542 5133.8 5
93.07 11968.8 11
94.0414 303848.6 303
95.0492 74528.3 74
95.073 16706.9 16
96.0571 13953.5 13
97.0758 14354.3 14
98.0838 23916.7 23
99.0554 7952.4 7
102.0372 9074.9 9
108.0808 45448.9 45
110.0965 1000598.8 999
117.0242 5763.5 5
123.0673 3665.9 3
125.0054 8310.6 8
130.0562 28195.3 28
138.0914 699066.2 697
139.0996 13594.8 13
143.0159 23183.7 23
146.0505 10633.3 10
147.0584 7983.2 7
176.0501 6825.7 6
192.0436 31367.1 31
222.0821 6174.1 6
//
