ACCESSION: MSBNK-Eawag-EA273707
RECORD_TITLE: Ranitidine-S-oxide; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$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$SPLASH: splash10-0006-9200000000-b5fd429d510be9c6c6d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0417 C3H5N+ 1 55.0417 1.08
56.0494 C3H6N+ 1 56.0495 -1.35
58.0651 C3H8N+ 1 58.0651 -0.44
65.0385 C5H5+ 1 65.0386 -1.48
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.9
67.0542 C5H7+ 1 67.0542 -0.1
68.0494 C4H6N+ 1 68.0495 -0.67
79.0543 C6H7+ 1 79.0542 0.42
80.0496 C5H6N+ 1 80.0495 2.05
81.0336 C5H5O+ 1 81.0335 0.73
81.0573 C5H7N+ 1 81.0573 -0.5
81.0699 C6H9+ 1 81.0699 -0.33
82.0651 C5H8N+ 1 82.0651 -0.19
83.0604 C4H7N2+ 1 83.0604 -0.18
88.9928 C2H3NOS+ 1 88.993 -2.43
91.0542 C7H7+ 1 91.0542 -0.29
93.0696 C7H9+ 1 93.0699 -2.65
94.0413 C6H6O+ 1 94.0413 0.36
94.0652 C6H8N+ 1 94.0651 0.36
95.0491 C6H7O+ 1 95.0491 -0.33
95.0729 C6H9N+ 1 95.073 -0.22
96.0552 C4H6N3+ 1 96.0556 -4.62
97.076 C5H9N2+ 1 97.076 -0.15
98.0839 C5H10N2+ 1 98.0838 0.1
99.055 C4H7N2O+ 1 99.0553 -3.32
102.0376 C4H8NS+ 1 102.0372 3.76
108.0807 C7H10N+ 1 108.0808 -0.24
110.0964 C7H12N+ 1 110.0964 0.13
130.0558 C5H10N2S+ 1 130.0559 -1.24
138.0911 C8H12NO+ 2 138.0913 -1.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0417 6245.4 19
56.0494 10871.1 33
58.0651 99380.4 303
65.0385 8761.4 26
66.0464 32827.6 100
67.0416 4860.2 14
67.0542 32262.5 98
68.0494 25319.6 77
79.0543 12797.6 39
80.0496 11211.2 34
81.0336 10165.6 31
81.0573 28440.4 86
81.0699 22067.9 67
82.0651 84546.3 257
83.0604 5231.5 15
88.9928 5424.8 16
91.0542 5613.2 17
93.0696 10079.3 30
94.0413 327526.2 999
94.0652 96125.2 293
95.0491 23416.7 71
95.0729 76768.5 234
96.0552 2629.3 8
97.076 72771.7 221
98.0839 13919.7 42
99.055 4956.9 15
102.0376 3028.9 9
108.0807 61876.8 188
110.0964 194275.9 592
130.0558 6218.7 18
138.0911 5575.3 17
//
