ACCESSION: EA273707
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 90%; 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 90 % (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)}
  55.0417 1 C3H5N+ 55.0417 1.08
  56.0494 1 C3H6N+ 56.0495 -1.35
  58.0651 1 C3H8N+ 58.0651 -0.44
  65.0385 1 C5H5+ 65.0386 -1.48
  66.0464 1 C5H6+ 66.0464 -0.18
  67.0416 1 C4H5N+ 67.0417 -0.9
  67.0542 1 C5H7+ 67.0542 -0.1
  68.0494 1 C4H6N+ 68.0495 -0.67
  79.0543 1 C6H7+ 79.0542 0.42
  80.0496 1 C5H6N+ 80.0495 2.05
  81.0336 1 C5H5O+ 81.0335 0.73
  81.0573 1 C5H7N+ 81.0573 -0.5
  81.0699 1 C6H9+ 81.0699 -0.33
  82.0651 1 C5H8N+ 82.0651 -0.19
  83.0604 1 C4H7N2+ 83.0604 -0.18
  88.9928 1 C2H3NOS+ 88.993 -2.43
  91.0542 1 C7H7+ 91.0542 -0.29
  93.0696 1 C7H9+ 93.0699 -2.65
  94.0413 1 C6H6O+ 94.0413 0.36
  94.0652 1 C6H8N+ 94.0651 0.36
  95.0491 1 C6H7O+ 95.0491 -0.33
  95.0729 1 C6H9N+ 95.073 -0.22
  96.0552 1 C4H6N3+ 96.0556 -4.62
  97.076 1 C5H9N2+ 97.076 -0.15
  98.0839 1 C5H10N2+ 98.0838 0.1
  99.055 1 C4H7N2O+ 99.0553 -3.32
  102.0376 1 C4H8NS+ 102.0372 3.76
  108.0807 1 C7H10N+ 108.0808 -0.24
  110.0964 1 C7H12N+ 110.0964 0.13
  130.0558 1 C5H10N2S+ 130.0559 -1.24
  138.0911 1 C8H12NO+ 138.0913 -1.38
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  55.0417 6245.4 19
  56.0494 10871.1 33
  58.0651 99380.4 303
  65.0385 8761.4 26
  66.0464 32827.6 100
  67.0416 4860.2 14
  67.0542 32262.5 98
  68.0494 25319.6 77
  79.0543 12797.6 39
  80.0496 11211.2 34
  81.0336 10165.6 31
  81.0573 28440.4 86
  81.0699 22067.9 67
  82.0651 84546.3 257
  83.0604 5231.5 15
  88.9928 5424.8 16
  91.0542 5613.2 17
  93.0696 10079.3 30
  94.0413 327526.2 999
  94.0652 96125.2 293
  95.0491 23416.7 71
  95.0729 76768.5 234
  96.0552 2629.3 8
  97.076 72771.7 221
  98.0839 13919.7 42
  99.055 4956.9 15
  102.0376 3028.9 9
  108.0807 61876.8 188
  110.0964 194275.9 592
  130.0558 6218.7 18
  138.0911 5575.3 17
