ACCESSION: EA019607
RECORD_TITLE: Ranitidine; 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 196
CH$NAME: Ranitidine
CH$NAME: 1,1-Ethenediamine, N-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-N'-methyl-2-nitro-
CH$NAME: 1-N'-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H22N4O3S
CH$EXACT_MASS: 314.1413
CH$SMILES: CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O
CH$IUPAC: InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
CH$LINK: CAS 66357-35-5
CH$LINK: CHEBI 8776
CH$LINK: HMDB HMDB01930
CH$LINK: KEGG D00422
CH$LINK: PUBCHEM CID:5039
CH$LINK: INCHIKEY VMXUWOKSQNHOCA-UKTHLTGXSA-N
CH$LINK: CHEMSPIDER 4863
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1494
MS$FOCUSED_ION: PRECURSOR_M/Z 315.1485
MS$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
  56.0494 1 C3H6N+ 56.0495 -1.53
  57.0448 1 C2H5N2+ 57.0447 0.62
  58.0651 1 C3H8N+ 58.0651 -0.79
  61.0106 1 C2H5S+ 61.0106 -0.78
  68.0494 1 C4H6N+ 68.0495 -0.82
  78.0464 1 C6H6+ 78.0464 0.62
  79.0543 1 C6H7+ 79.0542 1.43
  80.0492 1 C5H6N+ 80.0495 -3.19
  81.0334 1 C5H5O+ 81.0335 -0.76
  82.0649 1 C5H8N+ 82.0651 -3.24
  83.0603 1 C4H7N2+ 83.0604 -0.66
  88.0213 1 C3H6NS+ 88.0215 -2.69
  91.0539 1 C7H7+ 91.0542 -3.15
  94.0411 1 C6H6O+ 94.0413 -2.09
  94.0651 1 C6H8N+ 94.0651 -0.27
  95.0491 1 C6H7O+ 95.0491 -0.22
  95.0727 1 C6H9N+ 95.073 -2.43
  96.0684 1 C5H8N2+ 96.0682 2.61
  97.0108 1 C5H5S+ 97.0106 1.06
  97.0759 1 C5H9N2+ 97.076 -0.98
  98.0838 1 C5H10N2+ 98.0838 -0.51
  101.0294 1 C4H7NS+ 101.0294 0.78
  102.0371 1 C4H8NS+ 102.0372 -0.65
  106.0654 1 C7H8N+ 106.0651 2.77
  107.0491 1 C7H7O+ 107.0491 -0.48
  108.057 1 C7H8O+ 108.057 0.59
  108.0808 1 C7H10N+ 108.0808 0.32
  109.0758 1 C6H9N2+ 109.076 -2.24
  110.0597 1 C6H8NO+ 110.06 -3.55
  110.0961 1 C7H12N+ 110.0964 -2.6
  115.0324 1 C4H7N2S+ 115.0324 -0.48
  117.0477 1 C4H9N2S+ 117.0481 -2.95
  118.0649 1 C8H8N+ 118.0651 -2.33
  120.0807 1 C8H10N+ 120.0808 -0.21
  121.0758 1 C7H9N2+ 121.076 -1.69
  122.0598 1 C7H8NO+ 122.06 -2.3
  125.0055 1 C6H5OS+ 125.0056 -0.74
  129.0481 1 C5H9N2S+ 129.0481 0.27
  130.0558 1 C5H10N2S+ 130.0559 -1.01
  132.0443 1 C8H6NO+ 132.0444 -0.46
  133.0521 1 C8H7NO+ 133.0522 -1.09
  134.0596 1 H12N3O3S+ 134.0594 1.43
  135.0915 1 C8H11N2+ 135.0917 -1.37
  147.092 1 C9H11N2+ 147.0917 2.01
  148.0755 1 C9H10NO+ 148.0757 -1.02
  150.0373 1 C8H8NS+ 150.0372 0.36
  151.0205 1 C8H7OS+ 151.0212 -4.78
  163.0863 1 C9H11N2O+ 163.0866 -1.59
  167.0639 1 C8H11N2S+ 167.0637 0.62
  177.1019 1 C10H13N2O+ 177.1022 -1.63
  178.0317 1 C9H8NOS+ 178.0321 -2.25
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  55.0416 15170 45
  56.0494 16061.5 47
  57.0448 8095.6 24
  58.0651 5749.4 17
  61.0106 30704 91
  68.0494 11129.5 33
  78.0464 3819.4 11
  79.0543 9502.9 28
  80.0492 5585.4 16
  81.0334 273309.8 813
  82.0649 9154.4 27
  83.0603 19420.2 57
  88.0213 7984.6 23
  91.0539 11552.7 34
  94.0411 6152.8 18
  94.0651 25065.2 74
  95.0491 13412.2 39
  95.0727 4589.6 13
  96.0684 4599.9 13
  97.0108 14067.3 41
  97.0759 176283.8 524
  98.0838 29585.3 88
  101.0294 4884.4 14
  102.0371 335445.6 999
  106.0654 5170.2 15
  107.0491 84089.1 250
  108.057 5417.7 16
  108.0808 6485.3 19
  109.0758 4920 14
  110.0597 5967.6 17
  110.0961 19454.6 57
  115.0324 8275.9 24
  117.0477 13063.7 38
  118.0649 17583.5 52
  120.0807 7529.1 22
  121.0758 41581.7 123
  122.0598 5729 17
  125.0055 128587.7 382
  129.0481 18060.5 53
  130.0558 30215.8 89
  132.0443 45639.4 135
  133.0521 33937.7 101
  134.0596 9431.6 28
  135.0915 46338.1 138
  147.092 4266.8 12
  148.0755 56391.8 167
  150.0373 9165.5 27
  151.0205 6441.7 19
  163.0863 19122.9 56
  167.0639 5232.5 15
  177.1019 12708.9 37
  178.0317 14077.2 41
