ACCESSION: MSBNK-Eawag-EA273713
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0006-9200000000-74976b7a66528d9b698f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0416 C3H5N+ 1 55.0417 -0.56
56.0495 C3H6N+ 1 56.0495 -0.46
58.0651 C3H8N+ 1 58.0651 -0.1
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.29
67.0542 C5H7+ 1 67.0542 0.35
68.0495 C4H6N+ 1 68.0495 0.36
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -0.32
81.0335 C5H5O+ 1 81.0335 0.23
81.0573 C5H7N+ 1 81.0573 -0.01
81.0699 C6H9+ 1 81.0699 0.04
82.0651 C5H8N+ 1 82.0651 0.17
88.9929 C2H3NOS+ 1 88.993 -0.74
91.0543 C7H7+ 1 91.0542 0.59
93.0699 C7H9+ 1 93.0699 -0.07
94.0414 C6H6O+ 1 94.0413 0.57
94.0651 C6H8N+ 1 94.0651 0.05
95.0492 C6H7O+ 1 95.0491 0.41
95.073 C6H9N+ 1 95.073 0.31
96.057 C6H8O+ 1 96.057 0.77
97.076 C5H9N2+ 1 97.076 0.26
98.0838 C5H10N2+ 1 98.0838 -0.3
99.0553 C4H7N2O+ 1 99.0553 0.51
102.0373 C4H8NS+ 1 102.0372 0.52
108.0808 C7H10N+ 1 108.0808 -0.15
110.0965 C7H12N+ 1 110.0964 0.31
123.0678 C7H9NO+ 1 123.0679 -0.29
130.0559 C5H10N2S+ 1 130.0559 0.07
162.9948 C5HN5S+ 1 162.9947 0.45
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
55.0416 2883.1 13
56.0495 6392.6 30
58.0651 55386.5 263
65.0386 5477.3 26
66.0464 14346.5 68
67.0417 3561.6 16
67.0542 14235.6 67
68.0495 15548.6 73
79.0542 10001.5 47
80.0494 5622.3 26
81.0335 6794.9 32
81.0573 14197.8 67
81.0699 10359.6 49
82.0651 49207.1 233
88.9929 2886.4 13
91.0543 3937.4 18
93.0699 5016.9 23
94.0414 210197.7 999
94.0651 54977.7 261
95.0492 15326 72
95.073 46121.2 219
96.057 1580.9 7
97.076 39888 189
98.0838 7358.9 34
99.0553 2743.5 13
102.0373 2883.4 13
108.0808 36641.8 174
110.0965 111229.2 528
123.0678 1393.8 6
130.0559 3118.2 14
162.9948 1387.9 6
//
