ACCESSION: EA273704
RECORD_TITLE: Ranitidine-S-oxide; LC-ESI-ITFT; MS2; 45%; 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 45 % (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 -1.83
  56.0492 1 C3H6N+ 56.0495 -4.2
  58.0651 1 C3H8N+ 58.0651 0.07
  66.0465 1 C5H6+ 66.0464 1.19
  67.0543 1 C5H7+ 67.0542 1.24
  68.0495 1 C4H6N+ 68.0495 0.36
  81.0698 1 C6H9+ 81.0699 -0.45
  82.0652 1 C5H8N+ 82.0651 0.66
  84.0683 1 C4H8N2+ 84.0682 1.19
  91.0542 1 C7H7+ 91.0542 -0.07
  93.07 1 C7H9+ 93.0699 0.79
  94.0414 1 C6H6O+ 94.0413 0.47
  95.0492 1 C6H7O+ 95.0491 0.41
  95.073 1 C6H9N+ 95.073 0.83
  96.0571 1 C6H8O+ 96.057 1.18
  97.0758 1 C5H9N2+ 97.076 -2.73
  98.0838 1 C5H10N2+ 98.0838 -0.51
  99.0554 1 C4H7N2O+ 99.0553 1.32
  102.0372 1 C4H8NS+ 102.0372 -0.26
  108.0808 1 C7H10N+ 108.0808 -0.05
  110.0965 1 C7H12N+ 110.0964 0.86
  117.0242 1 C4H7NOS+ 117.0243 -0.57
  123.0673 1 C7H9NO+ 123.0679 -4.92
  125.0054 1 C6H5OS+ 125.0056 -1.22
  130.0562 1 C5H10N2S+ 130.0559 2.45
  138.0914 1 C8H12NO+ 138.0913 0.5
  139.0996 1 C8H13NO+ 139.0992 3.27
  143.0159 1 C6H7O2S+ 143.0161 -1.73
  146.0505 1 C5H10N2OS+ 146.0508 -1.95
  147.0584 1 C5H11N2OS+ 147.0587 -1.97
  176.0501 1 C13H6N+ 176.0495 3.43
  192.0436 1 C11H4N4+ 192.043 2.93
  222.0821 1 C11H14N2OS+ 222.0821 -0.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  55.0416 3571.2 3
  56.0492 4204.9 4
  58.0651 21670.9 21
  66.0465 8955.9 8
  67.0543 4412 4
  68.0495 36655.4 36
  81.0698 18306.7 18
  82.0652 31554.2 31
  84.0683 13116.1 13
  91.0542 5133.8 5
  93.07 11968.8 11
  94.0414 303848.6 303
  95.0492 74528.3 74
  95.073 16706.9 16
  96.0571 13953.5 13
  97.0758 14354.3 14
  98.0838 23916.7 23
  99.0554 7952.4 7
  102.0372 9074.9 9
  108.0808 45448.9 45
  110.0965 1000598.8 999
  117.0242 5763.5 5
  123.0673 3665.9 3
  125.0054 8310.6 8
  130.0562 28195.3 28
  138.0914 699066.2 697
  139.0996 13594.8 13
  143.0159 23183.7 23
  146.0505 10633.3 10
  147.0584 7983.2 7
  176.0501 6825.7 6
  192.0436 31367.1 31
  222.0821 6174.1 6
