MassBank Record: UPA00015



 LORATADINE; ESI-QTOF; MS2; CE 25 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UPA00015
RECORD_TITLE: LORATADINE; ESI-QTOF; MS2; CE 25 eV; [M+H]+
DATE: 2016.01.19 (2015.07.23)
AUTHORS: , K.A. Wilkinson & S.N. Miranda
LICENSE: CC BY
COPYRIGHT: UPAO
COMMENT: This spectrum was obtained at The Multidisciplinary Research Laboratory at Antenor Orrego Private University, Trujillo, La Libertad, Peru.The sample was obtained from a pharmacy. The sample was dissolved in 1:1 acetonitrile:water and infused at a rate of 15 uL/min.
COMMENT: Contact us: http://www.upao.edu.pe/labinm/

CH$NAME: LORATADINE CH$COMPOUND_CLASS: Non-Natural Product CH$FORMULA: C22H23ClN2O2 CH$EXACT_MASS: 382.14481 CH$SMILES: CCOC(=O)N(C4)CCC(C4)=C(c21)c(c3)c(cc(Cl)c3)CCc(cccn2)1 CH$IUPAC: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3 CH$LINK: CAS 79794-75-5 CH$LINK: CHEBI 6538 CH$LINK: CHEMSPIDER 3820 CH$LINK: INCHIKEY JCCNYMKQOSZNPW-UHFFFAOYSA-N
AC$INSTRUMENT: Xevo G2 XS QTOF waters AC$INSTRUMENT_TYPE: ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25eV AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 500 L/h AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 500 C AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 383.15208 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK centroid MS$DATA_PROCESSING: WHOLE Mass++ 2.7.5
PK$SPLASH: splash10-000i-0079000000-044d26f39c1fe95e69ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 228.0582 C14H11ClN+ 1 228.0580 -0.87 229.0654 C14H12ClN+ 1 229.0658 1.86 246.1280 C18H16N+ 1 246.1283 1.12 248.0948 C16H12N2O+ 1 248.0950 0.66 253.0658 C16H12ClN+ 1 253.0658 0.11 258.1283 C19H16N+ 1 258.1283 -0.10 259.1363 C19H17N+ 1 259.1361 -0.77 260.1396 C18H17N(13C)+ 1 260.1395 -0.56 266.0737 C17H13ClN+ 1 266.0737 -0.18 267.0818 C17H14ClN+ 1 267.0815 -1.21 268.0855 C16H14ClN(13C)+ 1 268.0848 -2.49 270.0561 C15H11ClN2O+ 1 270.0560 -0.40 279.0816 C18H14ClN+ 1 279.0815 -0.44 280.0888 C18H15ClN+ 1 280.0893 1.79 281.0970 C18H16ClN+ 1 281.0971 0.45 282.1040 C18H17ClN+ 1 282.1050 3.38 283.0637 C16H12ClN2O+ 1 283.0638 0.41 283.1074 C17H17ClN(13C)+ 1 283.1083 3.20 292.0892 C19H15ClN+ 1 292.0893 0.35 294.1052 C19H17ClN+ 1 294.1050 -0.84 295.1082 C18H17ClN(13C)+ 1 295.1083 0.36 302.1418 C20H18N2O+ 1 302.1419 0.37 311.1313 C19H20ClN2+ 1 311.1315 0.65 322.0871 C19H15ClN2O+ 1 322.0873 0.59 337.1113 C20H18ClN2O+ 1 337.1108 -1.58 338.1141 C19H18ClN2O(13C)+ 1 338.1141 0.06 355.1209 C20H20ClN2O2+ 1 355.1213 1.21 383.1527 C22H24ClN2O2+ 1 383.1526 -0.18 384.1556 C21H24ClN2O2(13C)+ 1 384.1560 1.00 PK$NUM_PEAK: 77 PK$PEAK: m/z int. rel.int. 214.042500 357500.000000 4 216.898100 238600.000000 3 227.050000 122200.000000 1 228.058200 1081000.000000 13 229.065400 907800.000000 11 230.070000 133600.000000 2 231.104800 276400.000000 3 232.112300 272800.000000 3 233.119800 210700.000000 3 243.104800 426000.000000 5 244.112100 381600.000000 5 244.929400 279700.000000 3 245.120000 394000.000000 5 246.128000 652600.000000 8 247.087100 115900.000000 1 247.134900 358100.000000 4 248.094800 566800.000000 7 252.058100 434600.000000 5 253.065800 1018000.000000 12 254.070800 243000.000000 3 257.120300 389200.000000 5 258.128300 3064000.000000 37 259.136300 15220000.000000 184 260.139600 2447000.000000 30 262.939800 159200.000000 2 265.065700 103000.000000 1 266.073700 3012000.000000 36 267.081800 24380000.000000 295 268.085500 3954000.000000 48 269.081300 313000.000000 4 270.056100 872500.000000 11 271.059300 131700.000000 2 272.960500 391300.000000 5 278.073500 268200.000000 3 279.081600 2872000.000000 35 280.088800 3822000.000000 46 281.097000 9934000.000000 120 282.104000 7079000.000000 86 283.063700 877000.000000 11 283.107400 900500.000000 11 284.066800 139400.000000 2 290.971000 285100.000000 3 291.231900 119300.000000 1 292.089200 1623000.000000 20 293.093500 374500.000000 5 294.105200 12280000.000000 148 295.108200 2128000.000000 26 295.194600 105100.000000 1 296.102600 189000.000000 2 300.991700 302300.000000 4 301.133900 188000.000000 2 302.141800 1821000.000000 22 303.144900 360700.000000 4 309.115700 233400.000000 3 311.131300 683000.000000 8 312.134500 138800.000000 2 319.002200 370100.000000 4 320.084200 252100.000000 3 322.087100 1898000.000000 23 323.090400 367600.000000 4 323.225800 118300.000000 1 335.094800 216100.000000 3 337.111300 82620000.000000 999 337.163200 711700.000000 9 338.114100 14230000.000000 172 339.107900 993600.000000 12 339.162500 2622000.000000 32 340.165700 567300.000000 7 341.065900 118800.000000 1 347.033300 298300.000000 4 348.183400 239600.000000 3 355.120900 700500.000000 8 356.124100 152200.000000 2 375.064300 155200.000000 2 383.152700 11310000.000000 137 384.155600 2515000.000000 30 385.149900 195000.000000 2 //