ACCESSION: EA273705
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 60%; 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 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 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0416 1 C3H5N+ 55.0417 -1.46
  56.0494 1 C3H6N+ 56.0495 -0.64
  58.0651 1 C3H8N+ 58.0651 -0.1
  65.0385 1 C5H5+ 65.0386 -1.64
  66.0466 1 C5H6+ 66.0464 3.16
  67.0543 1 C5H7+ 67.0542 1.24
  68.0495 1 C4H6N+ 68.0495 0.06
  81.0699 1 C6H9+ 81.0699 0.53
  82.0651 1 C5H8N+ 82.0651 -0.07
  84.0683 1 C4H8N2+ 84.0682 1.19
  93.0699 1 C7H9+ 93.0699 0.25
  94.0414 1 C6H6O+ 94.0413 0.47
  94.0652 1 C6H8N+ 94.0651 0.9
  95.0491 1 C6H7O+ 95.0491 -0.22
  95.0729 1 C6H9N+ 95.073 -0.22
  96.057 1 C6H8O+ 96.057 0.14
  97.076 1 C5H9N2+ 97.076 -0.05
  98.0838 1 C5H10N2+ 98.0838 0
  99.055 1 C4H7N2O+ 99.0553 -2.42
  102.037 1 C4H8NS+ 102.0372 -1.63
  108.0808 1 C7H10N+ 108.0808 0.04
  110.0965 1 C7H12N+ 110.0964 0.58
  125.0055 1 C6H5OS+ 125.0056 -0.34
  130.0559 1 C5H10N2S+ 130.0559 -0.31
  138.0913 1 C8H12NO+ 138.0913 -0.65
  143.0159 1 C6H7O2S+ 143.0161 -1.66
  146.0508 1 C5H10N2OS+ 146.0508 -0.11
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  55.0416 6877.6 7
  56.0494 7867.3 8
  58.0651 54235.7 57
  65.0385 4999.3 5
  66.0466 7177.6 7
  67.0543 11152.9 11
  68.0495 39058.7 41
  81.0699 24721.7 26
  82.0651 63533.4 67
  84.0683 10304.7 10
  93.0699 17410.9 18
  94.0414 361432.3 384
  94.0652 18481.3 19
  95.0491 70534.2 75
  95.0729 35693.8 37
  96.057 8673 9
  97.076 32690.3 34
  98.0838 32137.1 34
  99.055 6380.7 6
  102.037 14884.4 15
  108.0808 73727.2 78
  110.0965 938416.2 999
  125.0055 5533.6 5
  130.0559 14756.3 15
  138.0913 135751.2 144
  143.0159 8351.9 8
  146.0508 6970.4 7
