ACCESSION: MSBNK-Eawag-EA273706
RECORD_TITLE: Ranitidine-S-oxide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$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$SPLASH: splash10-03dl-9500000000-cc464c6feba580ae2563
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.56
56.0495 C3H6N+ 1 56.0495 -0.1
58.0652 C3H8N+ 1 58.0651 0.76
65.0387 C5H5+ 1 65.0386 1.28
66.0465 C5H6+ 1 66.0464 1.04
67.0543 C5H7+ 1 67.0542 1.24
68.0495 C4H6N+ 1 68.0495 1.09
79.0543 C6H7+ 1 79.0542 1.05
80.0498 C5H6N+ 1 80.0495 4.43
81.0334 C5H5O+ 1 81.0335 -1
81.0574 C5H7N+ 1 81.0573 1.23
81.0699 C6H9+ 1 81.0699 0.78
82.0652 C5H8N+ 1 82.0651 1.39
83.0608 C4H7N2+ 1 83.0604 4.64
88.9928 C2H3NOS+ 1 88.993 -2.32
91.0546 C7H7+ 1 91.0542 4.65
93.0699 C7H9+ 1 93.0699 -0.29
94.0414 C6H6O+ 1 94.0413 1.42
94.0653 C6H8N+ 1 94.0651 2.38
95.0492 C6H7O+ 1 95.0491 1.04
95.0731 C6H9N+ 1 95.073 1.68
97.0761 C5H9N2+ 1 97.076 0.88
98.0839 C5H10N2+ 1 98.0838 0.82
99.0553 C4H7N2O+ 1 99.0553 0.11
102.0374 C4H8NS+ 1 102.0372 1.6
108.0809 C7H10N+ 1 108.0808 1.52
110.0966 C7H12N+ 1 110.0964 1.4
123.0674 C7H9NO+ 1 123.0679 -3.54
130.0561 C5H10N2S+ 1 130.0559 1.46
138.0916 C8H12NO+ 1 138.0913 1.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0416 5719 11
56.0495 12554.1 25
58.0652 96699.4 195
65.0387 3934.3 7
66.0465 13009.4 26
67.0543 25943.9 52
68.0495 38335.7 77
79.0543 13700.1 27
80.0498 3580.8 7
81.0334 6596.9 13
81.0574 13662.4 27
81.0699 29959.5 60
82.0652 93044.2 188
83.0608 4688.7 9
88.9928 6117.9 12
91.0546 7087.4 14
93.0699 17477.8 35
94.0414 351128.6 711
94.0653 47510.5 96
95.0492 40097.1 81
95.0731 74577.7 151
97.0761 49311.8 99
98.0839 27215.4 55
99.0553 9011.4 18
102.0374 4929.8 9
108.0809 89266.5 180
110.0966 493126.7 999
123.0674 4777.5 9
130.0561 9352 18
138.0916 25506.1 51
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