ACCESSION: EA019606
RECORD_TITLE: Ranitidine; 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 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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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 -1.46
  56.0493 1 C3H6N+ 56.0495 -2.42
  57.0447 1 C2H5N2+ 57.0447 -0.26
  58.0651 1 C3H8N+ 58.0651 -0.44
  60.003 1 C2H4S+ 60.0028 2.62
  61.0106 1 C2H5S+ 61.0106 -0.12
  68.0494 1 C4H6N+ 68.0495 -0.82
  71.0605 1 C3H7N2+ 71.0604 1.62
  79.0544 1 C6H7+ 79.0542 2.07
  81.0335 1 C5H5O+ 81.0335 -0.26
  82.0649 1 C5H8N+ 82.0651 -2.38
  83.0604 1 C4H7N2+ 83.0604 0.79
  84.0681 1 C4H8N2+ 84.0682 -1.3
  88.0215 1 C3H6NS+ 88.0215 -0.64
  91.0539 1 C7H7+ 91.0542 -3.92
  94.0413 1 C6H6O+ 94.0413 -0.28
  94.0653 1 C6H8N+ 94.0651 2.07
  95.0492 1 C6H7O+ 95.0491 0.2
  95.0727 1 C6H9N+ 95.073 -2.85
  97.076 1 C5H9N2+ 97.076 -0.67
  98.0838 1 C5H10N2+ 98.0838 -0.61
  101.0292 1 C4H7NS+ 101.0294 -1.6
  102.0372 1 C4H8NS+ 102.0372 -0.16
  106.0653 1 C7H8N+ 106.0651 2.02
  107.0491 1 C7H7O+ 107.0491 -0.29
  108.0573 1 C7H8O+ 108.057 3.09
  108.0808 1 C7H10N+ 108.0808 -0.15
  109.0761 1 C6H9N2+ 109.076 0.87
  110.0598 1 C6H8NO+ 110.06 -2.09
  110.0964 1 C7H12N+ 110.0964 -0.33
  115.0322 1 C4H7N2S+ 115.0324 -2.22
  117.0482 1 C4H9N2S+ 117.0481 0.55
  118.0651 1 C8H8N+ 118.0651 0.12
  120.0812 1 C8H10N+ 120.0808 3.87
  121.076 1 C7H9N2+ 121.076 -0.62
  122.0601 1 C7H8NO+ 122.06 0.73
  124.0756 1 C7H10NO+ 124.0757 -0.65
  125.0055 1 C6H5OS+ 125.0056 -0.26
  129.0482 1 C5H9N2S+ 129.0481 0.89
  130.0558 1 C5H10N2S+ 130.0559 -0.77
  133.0521 1 C8H7NO+ 133.0522 -0.64
  134.0592 1 H12N3O3S+ 134.0594 -1.33
  135.0262 1 C8H7S+ 135.0263 -0.58
  135.0917 1 C8H11N2+ 135.0917 -0.04
  136.0757 1 C8H10NO+ 136.0757 0.44
  147.0682 1 C9H9NO+ 147.0679 2.14
  147.091 1 C9H11N2+ 147.0917 -4.86
  148.0756 1 C9H10NO+ 148.0757 -0.75
  149.0707 1 C8H9N2O+ 149.0709 -1.34
  151.0215 1 C8H7OS+ 151.0212 2.04
  159.0453 1 C5H9N3OS+ 159.0461 -4.68
  163.0864 1 C9H11N2O+ 163.0866 -1.47
  165.1023 1 C9H13N2O+ 165.1022 0.25
  167.063 1 C8H11N2S+ 167.0637 -4.64
  177.1021 1 C10H13N2O+ 177.1022 -0.67
  178.0322 1 C9H8NOS+ 178.0321 0.61
  181.08 1 C9H13N2S+ 181.0794 3.34
  191.1178 1 C11H15N2O+ 191.1179 -0.68
  192.0475 1 C10H10NOS+ 192.0478 -1.26
  252.0823 1 C13H16O3S+ 252.0815 3.31
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0416 10736.7 24
  56.0493 12807.5 29
  57.0447 4563.9 10
  58.0651 6575.4 15
  60.003 3862.3 8
  61.0106 12578.9 29
  68.0494 7288.9 16
  71.0605 4840 11
  79.0544 5313 12
  81.0335 193943.9 448
  82.0649 8722 20
  83.0604 18227.1 42
  84.0681 11831.5 27
  88.0215 8351.3 19
  91.0539 6062.3 14
  94.0413 4680.1 10
  94.0653 12755.5 29
  95.0492 19028.7 43
  95.0727 4491 10
  97.076 164266.2 379
  98.0838 75170 173
  101.0292 6569.2 15
  102.0372 432363.1 999
  106.0653 6502.6 15
  107.0491 61730.2 142
  108.0573 4668.6 10
  108.0808 8613.9 19
  109.0761 4276.8 9
  110.0598 12531.6 28
  110.0964 39441.6 91
  115.0322 4626.4 10
  117.0482 17391.4 40
  118.0651 8027.2 18
  120.0812 5212.3 12
  121.076 48594.3 112
  122.0601 6082.9 14
  124.0756 12156.6 28
  125.0055 309061.7 714
  129.0482 19160.5 44
  130.0558 78859.2 182
  133.0521 23115.1 53
  134.0592 5262.3 12
  135.0262 8621.8 19
  135.0917 56567.9 130
  136.0757 4278.1 9
  147.0682 9225.4 21
  147.091 6438.2 14
  148.0756 93256.5 215
  149.0707 20960.1 48
  151.0215 10229.1 23
  159.0453 6587.5 15
  163.0864 26595.1 61
  165.1023 18341.6 42
  167.063 9684.6 22
  177.1021 41853 96
  178.0322 15737.3 36
  181.08 9327 21
  191.1178 13094.9 30
  192.0475 12056.5 27
  252.0823 2680.7 6
