ACCESSION: EA273713
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 90%; R=30000; [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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  55.0416 1 C3H5N+ 55.0417 -0.56
  56.0495 1 C3H6N+ 56.0495 -0.46
  58.0651 1 C3H8N+ 58.0651 -0.1
  65.0386 1 C5H5+ 65.0386 0.21
  66.0464 1 C5H6+ 66.0464 0.28
  67.0417 1 C4H5N+ 67.0417 0.29
  67.0542 1 C5H7+ 67.0542 0.35
  68.0495 1 C4H6N+ 68.0495 0.36
  79.0542 1 C6H7+ 79.0542 0.17
  80.0494 1 C5H6N+ 80.0495 -0.32
  81.0335 1 C5H5O+ 81.0335 0.23
  81.0573 1 C5H7N+ 81.0573 -0.01
  81.0699 1 C6H9+ 81.0699 0.04
  82.0651 1 C5H8N+ 82.0651 0.17
  88.9929 1 C2H3NOS+ 88.993 -0.74
  91.0543 1 C7H7+ 91.0542 0.59
  93.0699 1 C7H9+ 93.0699 -0.07
  94.0414 1 C6H6O+ 94.0413 0.57
  94.0651 1 C6H8N+ 94.0651 0.05
  95.0492 1 C6H7O+ 95.0491 0.41
  95.073 1 C6H9N+ 95.073 0.31
  96.057 1 C6H8O+ 96.057 0.77
  97.076 1 C5H9N2+ 97.076 0.26
  98.0838 1 C5H10N2+ 98.0838 -0.3
  99.0553 1 C4H7N2O+ 99.0553 0.51
  102.0373 1 C4H8NS+ 102.0372 0.52
  108.0808 1 C7H10N+ 108.0808 -0.15
  110.0965 1 C7H12N+ 110.0964 0.31
  123.0678 1 C7H9NO+ 123.0679 -0.29
  130.0559 1 C5H10N2S+ 130.0559 0.07
  162.9948 1 C5HN5S+ 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
