ACCESSION: EA273706
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 75%; 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 75 % (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 -0.56
  56.0495 1 C3H6N+ 56.0495 -0.1
  58.0652 1 C3H8N+ 58.0651 0.76
  65.0387 1 C5H5+ 65.0386 1.28
  66.0465 1 C5H6+ 66.0464 1.04
  67.0543 1 C5H7+ 67.0542 1.24
  68.0495 1 C4H6N+ 68.0495 1.09
  79.0543 1 C6H7+ 79.0542 1.05
  80.0498 1 C5H6N+ 80.0495 4.43
  81.0334 1 C5H5O+ 81.0335 -1
  81.0574 1 C5H7N+ 81.0573 1.23
  81.0699 1 C6H9+ 81.0699 0.78
  82.0652 1 C5H8N+ 82.0651 1.39
  83.0608 1 C4H7N2+ 83.0604 4.64
  88.9928 1 C2H3NOS+ 88.993 -2.32
  91.0546 1 C7H7+ 91.0542 4.65
  93.0699 1 C7H9+ 93.0699 -0.29
  94.0414 1 C6H6O+ 94.0413 1.42
  94.0653 1 C6H8N+ 94.0651 2.38
  95.0492 1 C6H7O+ 95.0491 1.04
  95.0731 1 C6H9N+ 95.073 1.68
  97.0761 1 C5H9N2+ 97.076 0.88
  98.0839 1 C5H10N2+ 98.0838 0.82
  99.0553 1 C4H7N2O+ 99.0553 0.11
  102.0374 1 C4H8NS+ 102.0372 1.6
  108.0809 1 C7H10N+ 108.0808 1.52
  110.0966 1 C7H12N+ 110.0964 1.4
  123.0674 1 C7H9NO+ 123.0679 -3.54
  130.0561 1 C5H10N2S+ 130.0559 1.46
  138.0916 1 C8H12NO+ 138.0913 1.59
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0416 5719 11
  56.0495 12554.1 25
  58.0652 96699.4 195
  65.0387 3934.3 7
  66.0465 13009.4 26
  67.0543 25943.9 52
  68.0495 38335.7 77
  79.0543 13700.1 27
  80.0498 3580.8 7
  81.0334 6596.9 13
  81.0574 13662.4 27
  81.0699 29959.5 60
  82.0652 93044.2 188
  83.0608 4688.7 9
  88.9928 6117.9 12
  91.0546 7087.4 14
  93.0699 17477.8 35
  94.0414 351128.6 711
  94.0653 47510.5 96
  95.0492 40097.1 81
  95.0731 74577.7 151
  97.0761 49311.8 99
  98.0839 27215.4 55
  99.0553 9011.4 18
  102.0374 4929.8 9
  108.0809 89266.5 180
  110.0966 493126.7 999
  123.0674 4777.5 9
  130.0561 9352 18
  138.0916 25506.1 51
