ACCESSION: MSBNK-Athens_Univ-AU151710
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1517

CH$NAME: Olanzapine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₀N₄S
CH$EXACT_MASS: 312.1408676
CH$SMILES: Cc1cc2c(s1)Nc3ccccc3N=C2N4CCN(CC4)C
CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
CH$LINK: CAS 132539-06-1
CH$LINK: CHEBI 7735
CH$LINK: KEGG C07322
CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10442212
CH$LINK: COMPTOX DTXSID9023388
CH$LINK: PUBCHEM CID:135398745

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.1483
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-0a4i-0390000000-415226ab72616577e484
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0754 C8H9N2+ 1 133.076 -4.36
  142.0647 C10H8N+ 1 142.0651 -3.19
  155.06 C10H7N2+ 2 155.0604 -2.33
  167.0595 C11H7N2+ 1 167.0604 -5.1
  168.0669 C11H8N2+ 1 168.0682 -7.94
  169.0755 C11H9N2+ 2 169.076 -3
  170.0789 C10[13]CH9N2+ 1 170.0799 -5.83
  173.0159 C9H5N2S+ 2 173.0168 -5.33
  179.06 C12H7N2+ 2 179.0604 -2.06
  180.0676 C12H8N2+ 2 180.0682 -3.38
  181.072 C11[13]CH8N2+ 1 181.0721 -0.78
  182.0812 C12H10N2+ 1 182.0838 -14.35
  186.0366 C11H8NS+ 2 186.0372 -3.14
  187.0414 C10[13]CH8NS+ 1 187.0411 1.58
  195.0783 C12H9N3+ 2 195.0791 -4.23
  196.0859 C12H10N3+ 2 196.0869 -5.35
  198.0244 C11H6N2S+ 2 198.0246 -1.23
  199.0271 C10[13]CH6N2S+ 1 199.0285 -7.07
  200.0197 C11H6N2[34]S+ 1 200.021 -6.49
  200.0518 C12H10NS+ 2 200.0528 -5.41
  201.0474 C11H9N2S+ 2 201.0481 -3.43
  208.0862 C13H10N3+ 2 208.0869 -3.32
  211.0321 C12H7N2S+ 2 211.0324 -1.46
  212.0398 C12H8N2S+ 2 212.0403 -2.44
  213.0478 C12H9N2S+ 2 213.0481 -1.47
  214.0512 C11[13]CH9N2S+ 1 214.052 -3.86
  215.0435 C12H9N2[34]S+ 1 215.0444 -4.27
  215.0623 C12H11N2S+ 2 215.0637 -6.66
  222.102 C14H12N3+ 2 222.1026 -2.56
  223.1091 C14H13N3+ 2 223.1104 -5.84
  224.1165 C14H14N3+ 2 224.1182 -7.57
  225.0469 C13H9N2S+ 2 225.0481 -5.42
  226.0545 C13H10N2S+ 2 226.0559 -6.24
  227.0627 C13H11N2S+ 2 227.0637 -4.67
  228.0597 C12H10N3S+ 2 228.059 2.95
  229.0644 C15H7N3+ 2 229.0634 4
  229.0764 C16H9N2+ 2 229.076 1.78
  230.0745 C12H12N3S+ 2 230.0746 -0.84
  239.0625 C14H11N2S+ 2 239.0637 -5.42
  240.0605 C13H10N3S+ 2 240.059 6.44
  241.0663 C13H11N3S+ 2 241.0668 -2.15
  242.0733 C13H12N3S+ 2 242.0746 -5.43
  248.1171 C16H14N3+ 2 248.1182 -4.42
  253.066 C14H11N3S+ 2 253.0668 -3.18
  254.0736 C14H12N3S+ 2 254.0746 -4.2
  255.081 C14H13N3S+ 2 255.0825 -5.78
  256.0902 C14H14N3S+ 2 256.0903 -0.39
  257.0929 C13[13]CH14N3S+ 1 257.0942 -5.09
  258.0867 C14H14N3[34]S+ 1 258.0866 0.14
  282.1055 C16H16N3S+ 1 282.1059 -1.55
  283.1086 C15[13]CH16N3S+ 1 283.1098 -4.55
  284.1028 C16H16N3[34]S+ 1 284.1023 1.94
  313.1476 C17H21N4S+ 1 313.1481 -1.68
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  133.0754 5408 5
  142.0647 5528 5
  155.06 6264 6
  167.0595 4864 5
  168.0669 4768 5
  169.0755 167276 177
  170.0789 15896 16
  173.0159 12340 13
  179.06 31108 33
  180.0676 115476 122
  181.072 15868 16
  182.0812 5100 5
  186.0366 63512 67
  187.0414 9328 9
  195.0783 27660 29
  196.0859 7288 7
  198.0244 390136 414
  199.0271 35648 37
  200.0197 11416 12
  200.0518 5992 6
  201.0474 5848 6
  208.0862 5960 6
  211.0321 7832 8
  212.0398 77928 82
  213.0478 463012 492
  214.0512 51808 55
  215.0435 12580 13
  215.0623 16252 17
  222.102 53072 56
  223.1091 42736 45
  224.1165 22844 24
  225.0469 6584 7
  226.0545 9032 9
  227.0627 27460 29
  228.0597 16300 17
  229.0644 6128 6
  229.0764 5796 6
  230.0745 6876 7
  239.0625 21004 22
  240.0605 10828 11
  241.0663 23192 24
  242.0733 10332 10
  248.1171 5452 5
  253.066 6392 6
  254.0736 11804 12
  255.081 8628 9
  256.0902 939616 999
  257.0929 121544 129
  258.0867 26368 28
  282.1055 147316 156
  283.1086 21748 23
  284.1028 6440 6
  313.1476 4840 5
//