ACCESSION: EA019612
RECORD_TITLE: Ranitidine; LC-ESI-ITFT; MS2; 75%; R=15000; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  54.0336 1 C3H4N+ 54.0338 -3.8
  55.0416 1 C3H5N+ 55.0417 -0.92
  56.0495 1 C3H6N+ 56.0495 -0.1
  57.0447 1 C2H5N2+ 57.0447 -0.78
  58.065 1 C3H8N+ 58.0651 -1.3
  60.0029 1 C2H4S+ 60.0028 1.62
  60.9981 1 CH3NS+ 60.9981 0.47
  61.0106 1 C2H5S+ 61.0106 -0.45
  68.0495 1 C4H6N+ 68.0495 0.8
  71.0604 1 C3H7N2+ 71.0604 -0.21
  79.0542 1 C6H7+ 79.0542 -0.97
  80.0495 1 C5H6N+ 80.0495 -0.07
  81.0335 1 C5H5O+ 81.0335 0.11
  82.0651 1 C5H8N+ 82.0651 -0.07
  83.0603 1 C4H7N2+ 83.0604 -0.3
  84.0682 1 C4H8N2+ 84.0682 -0.12
  88.0215 1 C3H6NS+ 88.0215 -0.64
  91.0542 1 C7H7+ 91.0542 -0.62
  94.0412 1 C6H6O+ 94.0413 -1.77
  94.0652 1 C6H8N+ 94.0651 0.47
  95.0491 1 C6H7O+ 95.0491 -0.43
  95.0729 1 C6H9N+ 95.073 -0.11
  97.076 1 C5H9N2+ 97.076 -0.15
  98.0838 1 C5H10N2+ 98.0838 -0.3
  101.0294 1 C4H7NS+ 101.0294 -0.12
  102.0372 1 C4H8NS+ 102.0372 0.23
  106.0648 1 C7H8N+ 106.0651 -3.16
  107.0491 1 C7H7O+ 107.0491 -0.2
  108.0568 1 C7H8O+ 108.057 -1.63
  108.0807 1 C7H10N+ 108.0808 -1.16
  109.0283 1 C6H5O2+ 109.0284 -0.88
  109.0762 1 C6H9N2+ 109.076 1.33
  110.0601 1 C6H8NO+ 110.06 0.72
  110.0964 1 C7H12N+ 110.0964 -0.42
  115.0323 1 C4H7N2S+ 115.0324 -1.7
  117.0481 1 C4H9N2S+ 117.0481 -0.05
  118.0649 1 C8H8N+ 118.0651 -1.74
  120.0808 1 C8H10N+ 120.0808 0.62
  121.076 1 C7H9N2+ 121.076 -0.2
  123.0264 1 C7H7S+ 123.0263 0.67
  124.0757 1 C7H10NO+ 124.0757 0.32
  125.0056 1 C6H5OS+ 125.0056 0.14
  129.048 1 C5H9N2S+ 129.0481 -0.59
  130.0559 1 C5H10N2S+ 130.0559 -0.39
  131.064 1 C5H11N2S+ 131.0637 2.02
  132.0444 1 C8H6NO+ 132.0444 0
  133.0522 1 C8H7NO+ 133.0522 -0.04
  133.0759 1 C8H9N2+ 133.076 -0.71
  134.0602 1 C8H8NO+ 134.06 0.97
  134.0843 1 C8H10N2+ 134.0838 3.36
  135.0263 1 C8H7S+ 135.0263 -0.35
  135.0916 1 C8H11N2+ 135.0917 -0.26
  136.0757 1 C8H10NO+ 136.0757 -0.08
  137.1072 1 C8H13N2+ 137.1073 -1.06
  147.0678 1 C9H9NO+ 147.0679 -0.38
  147.0919 1 C9H11N2+ 147.0917 1.46
  148.0756 1 C9H10NO+ 148.0757 -0.27
  149.0709 1 C8H9N2O+ 149.0709 -0.26
  149.1075 1 C9H13N2+ 149.1073 0.91
  150.0375 1 C8H8NS+ 150.0372 1.96
  150.0921 1 C9H12NO+ 150.0913 4.86
  151.0211 1 C8H7OS+ 151.0212 -0.74
  159.0459 1 C5H9N3OS+ 159.0461 -1.03
  163.0865 1 C9H11N2O+ 163.0866 -0.36
  165.1023 1 C9H13N2O+ 165.1022 0.18
  167.0637 1 C8H11N2S+ 167.0637 -0.15
  176.0495 1 C13H6N+ 176.0495 -0.03
  177.1022 1 C10H13N2O+ 177.1022 -0.34
  178.032 1 C9H8NOS+ 178.0321 -0.51
  181.0793 1 C9H13N2S+ 181.0794 -0.69
  191.1179 1 C11H15N2O+ 191.1179 0.21
  192.0477 1 C10H10NOS+ 192.0478 -0.42
  209.0745 1 C10H13N2OS+ 209.0743 0.72
  223.0898 1 C11H15N2OS+ 223.09 -0.85
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  54.0336 2322.4 6
  55.0416 10244 30
  56.0495 8996.3 26
  57.0447 3617.2 10
  58.065 5392.2 15
  60.0029 3007 8
  60.9981 2291.8 6
  61.0106 12958.5 38
  68.0495 4361.9 12
  71.0604 3607.1 10
  79.0542 4602.6 13
  80.0495 2967.3 8
  81.0335 154056.4 453
  82.0651 4775.1 14
  83.0603 12963.3 38
  84.0682 4463.9 13
  88.0215 5874 17
  91.0542 5001 14
  94.0412 3128.1 9
  94.0652 6966.1 20
  95.0491 15424.1 45
  95.0729 6423.8 18
  97.076 129617.9 381
  98.0838 65879.5 194
  101.0294 3443.1 10
  102.0372 339062.4 999
  106.0648 2854 8
  107.0491 40676.2 119
  108.0568 4764.3 14
  108.0807 8419.8 24
  109.0283 2591 7
  109.0762 2268.1 6
  110.0601 10070.1 29
  110.0964 24608 72
  115.0323 4808.4 14
  117.0481 13256.9 39
  118.0649 7751.5 22
  120.0808 6474.1 19
  121.076 29827.7 87
  123.0264 2270.2 6
  124.0757 6969.8 20
  125.0056 240637.1 709
  129.048 10656.8 31
  130.0559 53272.4 156
  131.064 3110.1 9
  132.0444 21840.6 64
  133.0522 20569 60
  133.0759 2840.1 8
  134.0602 5063.7 14
  134.0843 2381.8 7
  135.0263 4995.1 14
  135.0916 44845.8 132
  136.0757 3037.6 8
  137.1072 2406.9 7
  147.0678 11119.8 32
  147.0919 5394.8 15
  148.0756 66548.2 196
  149.0709 18154.9 53
  149.1075 2543.3 7
  150.0375 2416.9 7
  150.0921 2147.5 6
  151.0211 7225.3 21
  159.0459 5662.4 16
  163.0865 23507.6 69
  165.1023 16969.6 49
  167.0637 9713.6 28
  176.0495 7404.6 21
  177.1022 34570.1 101
  178.032 14218.2 41
  181.0793 4937.5 14
  191.1179 8821.4 25
  192.0477 8273 24
  209.0745 3481.9 10
  223.0898 2696.8 7
