ACCESSION: MSBNK-UPAO-UPA00015
RECORD_TITLE: LORATADINE; ESI-QTOF; MS2; CE 25 eV; [M+H]+
DATE: 2016.01.19 (Created 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
CH$LINK: COMPTOX DTXSID2023224
CH$LINK: PUBCHEM CID:3957

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
//