ACCESSION: MSBNK-Eawag-EA273804
RECORD_TITLE: Ranitidine N-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 2738

CH$NAME: Ranitidine N-oxide
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-, N-oxide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₂₂N₄O₄S
CH$EXACT_MASS: 330.1362
CH$SMILES: c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)(C)=O
CH$IUPAC: InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+
CH$LINK: CAS 73857-20-2
CH$LINK: PUBCHEM CID:3033888
CH$LINK: INCHIKEY DFJVUWAHTQPQCV-MDWZMJQESA-N
CH$LINK: CHEMSPIDER 2298463

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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 331.1444
MS$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$SPLASH: splash10-0fc0-1900000000-7a711d2bc82f0beff7f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0414 C3H5N+ 1 55.0417 -4.37
  56.0493 C3H6N+ 1 56.0495 -3.13
  81.0335 C5H5O+ 1 81.0335 0.11
  83.0602 C4H7N2+ 1 83.0604 -2.22
  84.068 C4H8N2+ 1 84.0682 -1.9
  88.0216 C3H6NS+ 1 88.0215 0.83
  95.0492 C6H7O+ 1 95.0491 0.72
  97.076 C5H9N2+ 1 97.076 -0.25
  98.0838 C5H10N2+ 1 98.0838 -0.3
  102.0372 C4H8NS+ 1 102.0372 -0.07
  107.0489 C7H7O+ 1 107.0491 -2.16
  113.0709 C5H9N2O+ 1 113.0709 0.09
  114.0783 C5H10N2O+ 1 114.0788 -4.25
  117.0482 C4H9N2S+ 1 117.0481 0.98
  118.032 C4H8NOS+ 1 118.0321 -1.2
  124.0756 C7H10NO+ 1 124.0757 -0.81
  125.0056 C6H5OS+ 1 125.0056 0.06
  130.0559 C5H10N2S+ 1 130.0559 -0.31
  135.092 C8H11N2+ 1 135.0917 2.56
  144.0765 C5H10N3O2+ 1 144.0768 -1.69
  147.0589 C5H11N2OS+ 1 147.0587 1.83
  148.0759 C9H10NO+ 1 148.0757 1.55
  153.0372 C8H9OS+ 1 153.0369 2.08
  154.0555 C7H10N2S+ 1 154.0559 -2.47
  163.0857 CH15N4O3S+ 1 163.0859 -1.7
  164.0945 C9H12N2O+ 2 164.0944 0.34
  165.1021 C9H13N2O+ 2 165.1022 -0.84
  167.0638 C8H11N2S+ 1 167.0637 0.56
  170.0632 C8H12NOS+ 1 170.0634 -1.3
  176.0488 C5H10N3O2S+ 2 176.0488 -0.36
  177.1021 C10H13N2O+ 2 177.1022 -0.84
  178.1106 C10H14N2O+ 1 178.1101 3.18
  181.0793 C9H13N2S+ 1 181.0794 -0.36
  191.1177 C11H15N2O+ 2 191.1179 -0.94
  192.0479 C10H10NOS+ 1 192.0478 0.93
  193.0552 C10H11NOS+ 1 193.0556 -1.79
  224.0977 C11H16N2OS+ 1 224.0978 -0.52
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0414 3148.7 17
  56.0493 4235.6 23
  81.0335 39495.5 215
  83.0602 6939.2 37
  84.068 6918.4 37
  88.0216 5756.3 31
  95.0492 5107.7 27
  97.076 33651.1 183
  98.0838 96367 525
  102.0372 177639.2 968
  107.0489 5065.8 27
  113.0709 3609.1 19
  114.0783 3222.7 17
  117.0482 5683.4 30
  118.032 5369.6 29
  124.0756 25757.6 140
  125.0056 183206.8 999
  130.0559 113274.7 617
  135.092 10528.1 57
  144.0765 8543.7 46
  147.0589 6549.7 35
  148.0759 16068.9 87
  153.0372 9309.6 50
  154.0555 2612.5 14
  163.0857 3844.4 20
  164.0945 13321.5 72
  165.1021 46495.9 253
  167.0638 14620 79
  170.0632 13774.8 75
  176.0488 165765.3 903
  177.1021 24499 133
  178.1106 9258 50
  181.0793 27689.5 150
  191.1177 65459.3 356
  192.0479 8345 45
  193.0552 16999.5 92
  224.0977 24611.6 134
//