ACCESSION: EA273712
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 75%; R=15000; [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 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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0416 1 C3H5N+ 55.0417 -0.19
  56.0495 1 C3H6N+ 56.0495 -0.28
  58.0651 1 C3H8N+ 58.0651 -0.1
  65.0387 1 C5H5+ 65.0386 2.36
  66.0465 1 C5H6+ 66.0464 1.79
  67.0543 1 C5H7+ 67.0542 0.65
  68.0495 1 C4H6N+ 68.0495 0.21
  79.0542 1 C6H7+ 79.0542 -0.34
  80.0496 1 C5H6N+ 80.0495 2.05
  81.0336 1 C5H5O+ 81.0335 1.1
  81.0573 1 C5H7N+ 81.0573 0.36
  81.0699 1 C6H9+ 81.0699 0.16
  82.0652 1 C5H8N+ 82.0651 0.54
  83.0603 1 C4H7N2+ 83.0604 -0.78
  88.9929 1 C2H3NOS+ 88.993 -1.08
  91.0542 1 C7H7+ 91.0542 0.15
  93.07 1 C7H9+ 93.0699 1.54
  94.0414 1 C6H6O+ 94.0413 0.89
  94.0651 1 C6H8N+ 94.0651 -0.27
  95.0492 1 C6H7O+ 95.0491 0.62
  95.073 1 C6H9N+ 95.073 0.31
  96.0571 1 C6H8O+ 96.057 0.98
  97.076 1 C5H9N2+ 97.076 0.16
  98.0839 1 C5H10N2+ 98.0838 0.41
  99.0553 1 C4H7N2O+ 99.0553 -0.3
  102.0375 1 C4H8NS+ 102.0372 2.97
  108.0808 1 C7H10N+ 108.0808 0.5
  110.0965 1 C7H12N+ 110.0964 0.58
  117.0245 1 C4H7NOS+ 117.0243 2
  123.0679 1 C7H9NO+ 123.0679 0.12
  125.0052 1 C6H5OS+ 125.0056 -2.66
  130.0559 1 C5H10N2S+ 130.0559 0.15
  138.0916 1 C8H12NO+ 138.0913 2.02
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0416 5698.3 18
  56.0495 5946 19
  58.0651 57286 186
  65.0387 2838.3 9
  66.0465 6261 20
  67.0543 16977.2 55
  68.0495 23643.6 77
  79.0542 11945.6 38
  80.0496 3347 10
  81.0336 5178.1 16
  81.0573 8982 29
  81.0699 18028.2 58
  82.0652 63137.5 205
  83.0603 2783 9
  88.9929 2839.3 9
  91.0542 3999 13
  93.07 8724.6 28
  94.0414 221194.4 720
  94.0651 28124.5 91
  95.0492 29907.6 97
  95.073 43203.2 140
  96.0571 3030.3 9
  97.076 29448.2 95
  98.0839 15769.8 51
  99.0553 4792.9 15
  102.0375 3202.2 10
  108.0808 55713.1 181
  110.0965 306661.1 999
  117.0245 3009.6 9
  123.0679 3094.5 10
  125.0052 2295.7 7
  130.0559 8366.2 27
  138.0916 20660.4 67
