ACCESSION: EA273804
RECORD_TITLE: Ranitidine N-oxide; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0414 1 C3H5N+ 55.0417 -4.37
  56.0493 1 C3H6N+ 56.0495 -3.13
  81.0335 1 C5H5O+ 81.0335 0.11
  83.0602 1 C4H7N2+ 83.0604 -2.22
  84.068 1 C4H8N2+ 84.0682 -1.9
  88.0216 1 C3H6NS+ 88.0215 0.83
  95.0492 1 C6H7O+ 95.0491 0.72
  97.076 1 C5H9N2+ 97.076 -0.25
  98.0838 1 C5H10N2+ 98.0838 -0.3
  102.0372 1 C4H8NS+ 102.0372 -0.07
  107.0489 1 C7H7O+ 107.0491 -2.16
  113.0709 1 C5H9N2O+ 113.0709 0.09
  114.0783 1 C5H10N2O+ 114.0788 -4.25
  117.0482 1 C4H9N2S+ 117.0481 0.98
  118.032 1 C4H8NOS+ 118.0321 -1.2
  124.0756 1 C7H10NO+ 124.0757 -0.81
  125.0056 1 C6H5OS+ 125.0056 0.06
  130.0559 1 C5H10N2S+ 130.0559 -0.31
  135.092 1 C8H11N2+ 135.0917 2.56
  144.0765 1 C5H10N3O2+ 144.0768 -1.69
  147.0589 1 C5H11N2OS+ 147.0587 1.83
  148.0759 1 C9H10NO+ 148.0757 1.55
  153.0372 1 C8H9OS+ 153.0369 2.08
  154.0555 1 C7H10N2S+ 154.0559 -2.47
  163.0857 1 CH15N4O3S+ 163.0859 -1.7
  164.0945 1 C9H12N2O+ 164.0944 0.34
  165.1021 1 C9H13N2O+ 165.1022 -0.84
  167.0638 1 C8H11N2S+ 167.0637 0.56
  170.0632 1 C8H12NOS+ 170.0634 -1.3
  176.0488 1 C5H10N3O2S+ 176.0488 -0.36
  177.1021 1 C10H13N2O+ 177.1022 -0.84
  178.1106 1 C10H14N2O+ 178.1101 3.18
  181.0793 1 C9H13N2S+ 181.0794 -0.36
  191.1177 1 C11H15N2O+ 191.1179 -0.94
  192.0479 1 C10H10NOS+ 192.0478 0.93
  193.0552 1 C10H11NOS+ 193.0556 -1.79
  224.0977 1 C11H16N2OS+ 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
