ACCESSION: EA019613
RECORD_TITLE: Ranitidine; 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 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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 1.9 min
AC$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)}
  54.0337 1 C3H4N+ 54.0338 -1.4
  55.0416 1 C3H5N+ 55.0417 -0.74
  56.0494 1 C3H6N+ 56.0495 -0.81
  57.0446 1 C2H5N2+ 57.0447 -1.31
  58.065 1 C3H8N+ 58.0651 -1.65
  60.0028 1 C2H4S+ 60.0028 -0.54
  60.998 1 CH3NS+ 60.9981 -0.35
  61.0106 1 C2H5S+ 61.0106 -0.62
  68.0494 1 C4H6N+ 68.0495 -0.52
  71.0604 1 C3H7N2+ 71.0604 0.22
  78.0463 1 C6H6+ 78.0464 -0.92
  79.0542 1 C6H7+ 79.0542 -0.59
  80.0494 1 C5H6N+ 80.0495 -1.32
  81.0335 1 C5H5O+ 81.0335 -0.01
  82.0651 1 C5H8N+ 82.0651 -0.8
  83.0603 1 C4H7N2+ 83.0604 -0.54
  84.0681 1 C4H8N2+ 84.0682 -0.95
  88.0215 1 C3H6NS+ 88.0215 -0.53
  91.0542 1 C7H7+ 91.0542 -0.51
  94.0412 1 C6H6O+ 94.0413 -1.02
  94.0651 1 C6H8N+ 94.0651 -0.49
  95.049 1 C6H7O+ 95.0491 -0.96
  95.0728 1 C6H9N+ 95.073 -1.37
  96.0683 1 C5H8N2+ 96.0682 0.63
  97.0106 1 C5H5S+ 97.0106 -0.28
  97.076 1 C5H9N2+ 97.076 -0.25
  98.0838 1 C5H10N2+ 98.0838 -0.71
  101.0169 1 C3H5N2S+ 101.0168 0.74
  101.0293 1 C4H7NS+ 101.0294 -0.71
  102.0372 1 C4H8NS+ 102.0372 -0.26
  106.0651 1 C7H8N+ 106.0651 -0.62
  107.0491 1 C7H7O+ 107.0491 -0.67
  108.0569 1 C7H8O+ 108.057 -0.34
  108.0807 1 C7H10N+ 108.0808 -0.52
  109.0283 1 C6H5O2+ 109.0284 -1.15
  109.0758 1 C6H9N2+ 109.076 -1.88
  110.06 1 C6H8NO+ 110.06 -0.55
  110.0964 1 C7H12N+ 110.0964 -0.69
  115.0324 1 C4H7N2S+ 115.0324 -0.14
  117.048 1 C4H9N2S+ 117.0481 -0.48
  118.0321 1 C4H8NOS+ 118.0321 0.07
  118.065 1 C8H8N+ 118.0651 -0.81
  120.0806 1 C8H10N+ 120.0808 -1.13
  121.0759 1 C7H9N2+ 121.076 -0.7
  122.0598 1 C7H8NO+ 122.06 -1.64
  123.0262 1 C7H7S+ 123.0263 -0.63
  124.0755 1 C7H10NO+ 124.0757 -1.86
  125.0055 1 C6H5OS+ 125.0056 -0.66
  129.048 1 C5H9N2S+ 129.0481 -0.66
  130.0558 1 C5H10N2S+ 130.0559 -0.54
  131.0637 1 C5H11N2S+ 131.0637 -0.12
  132.0443 1 C8H6NO+ 132.0444 -0.76
  133.0521 1 C8H7NO+ 133.0522 -0.87
  133.0759 1 C8H9N2+ 133.076 -0.64
  134.06 1 C8H8NO+ 134.06 -0.3
  134.0836 1 C8H10N2+ 134.0838 -1.71
  135.0261 1 C8H7S+ 135.0263 -1.32
  135.0916 1 C8H11N2+ 135.0917 -0.85
  136.0757 1 C8H10NO+ 136.0757 0.07
  137.1072 1 C8H13N2+ 137.1073 -0.84
  147.0678 1 C9H9NO+ 147.0679 -0.24
  147.0914 1 C9H11N2+ 147.0917 -1.66
  148.0756 1 C9H10NO+ 148.0757 -0.61
  149.0709 1 C8H9N2O+ 149.0709 -0.13
  149.1074 1 C9H13N2+ 149.1073 0.37
  150.0371 1 C8H8NS+ 150.0372 -0.78
  150.0912 1 C9H12NO+ 150.0913 -1.2
  151.0211 1 C8H7OS+ 151.0212 -0.48
  160.0756 1 C10H10NO+ 160.0757 -0.38
  163.0865 1 C9H11N2O+ 163.0866 -0.79
  165.102 1 C9H13N2O+ 165.1022 -1.39
  167.0636 1 C8H11N2S+ 167.0637 -0.99
  176.0502 1 C13H6N+ 176.0495 4
  177.1021 1 C10H13N2O+ 177.1022 -0.84
  178.032 1 C9H8NOS+ 178.0321 -0.74
  181.0789 1 C9H13N2S+ 181.0794 -2.68
  192.0476 1 C10H10NOS+ 192.0478 -0.74
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  54.0337 1623.2 7
  55.0416 5977.6 26
  56.0494 15908.4 70
  57.0446 1946.7 8
  58.065 4521.9 19
  60.0028 2193 9
  60.998 1855.2 8
  61.0106 16571.4 72
  68.0494 6162.4 27
  71.0604 2268 9
  78.0463 1946.2 8
  79.0542 6750.3 29
  80.0494 5006.6 22
  81.0335 201430.3 887
  82.0651 5269.6 23
  83.0603 15691.3 69
  84.0681 1718.5 7
  88.0215 5467.5 24
  91.0542 7458.9 32
  94.0412 3524.5 15
  94.0651 16119.4 70
  95.049 11088.3 48
  95.0728 4374.8 19
  96.0683 2591.1 11
  97.0106 7041.3 31
  97.076 129741.9 571
  98.0838 22031.5 97
  101.0169 1848 8
  101.0293 1987.5 8
  102.0372 226823.8 999
  106.0651 5933.4 26
  107.0491 49830.1 219
  108.0569 4295.8 18
  108.0807 7691.1 33
  109.0283 1706.3 7
  109.0758 1632.4 7
  110.06 4886.2 21
  110.0964 12759.4 56
  115.0324 5513.3 24
  117.048 7791.3 34
  118.0321 1568.7 6
  118.065 12891.8 56
  120.0806 6675.1 29
  121.0759 30763.7 135
  122.0598 4006 17
  123.0262 5015.9 22
  124.0755 1974.6 8
  125.0055 102734.7 452
  129.048 12196.2 53
  130.0558 24933.5 109
  131.0637 3122.8 13
  132.0443 33643.4 148
  133.0521 27005.4 118
  133.0759 3603.5 15
  134.06 3715 16
  134.0836 1486 6
  135.0261 2361.4 10
  135.0916 34965.1 153
  136.0757 4432.9 19
  137.1072 1843 8
  147.0678 2168.4 9
  147.0914 4796 21
  148.0756 35710.8 157
  149.0709 7194.4 31
  149.1074 2151.9 9
  150.0371 4733.9 20
  150.0912 1264.1 5
  151.0211 7495.8 33
  160.0756 3408.1 15
  163.0865 11586.6 51
  165.102 2355.8 10
  167.0636 4076.8 17
  176.0502 2038 8
  177.1021 12856.4 56
  178.032 6100.7 26
  181.0789 1466.8 6
  192.0476 4111 18
