ACCESSION: MSBNK-Athens_Univ-AU151704
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.20
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, 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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.634 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 313.1504
MS$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$SPLASH: splash10-0bt9-0490000000-8994262c6a309d663713
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0762 C8H9N2+ 2 133.076 1.2
  142.065 C10H8N+ 2 142.0651 -0.57
  154.0664 C11H8N+ 2 154.0651 8.47
  155.0606 C10H7N2+ 2 155.0604 1.75
  168.0688 C11H8N2+ 2 168.0682 3.83
  169.0768 C11H9N2+ 2 169.076 4.5
  170.0804 C10[13]CH9N2+ 1 170.0799 2.57
  173.0174 C9H5N2S+ 2 173.0168 3.59
  173.0289 C10H7NS+ 2 173.0294 -2.98
  179.0621 C9H11N2S+ 2 179.0637 -8.99
  180.069 C12H8N2+ 2 180.0682 4.46
  181.0734 C11[13]CH8N2+ 1 181.0721 6.94
  186.0383 C11H8NS+ 2 186.0372 6.09
  187.0428 C14H5N+ 2 187.0417 6.19
  195.0803 C12H9N3+ 2 195.0791 6.05
  196.0882 C12H10N3+ 2 196.0869 6.59
  198.0258 C11H6N2S+ 2 198.0246 5.85
  199.029 C10[13]CH6N2S+ 1 199.0285 2.35
  200.0211 C11H6N2[34]S+ 1 200.021 0.82
  200.0527 C12H10NS+ 2 200.0528 -0.93
  201.0493 C11H9N2S+ 2 201.0481 5.95
  208.0873 C13H10N3+ 2 208.0869 1.69
  209.0954 C13H11N3+ 2 209.0947 3.1
  211.0334 C12H7N2S+ 2 211.0324 4.69
  212.0418 C12H8N2S+ 2 212.0403 7.05
  213.0495 C12H9N2S+ 2 213.0481 6.66
  214.0541 C11[13]CH9N2S+ 1 214.052 9.62
  215.0466 C12H9N2[34]S+ 1 215.0444 10.28
  215.0633 C12H11N2S+ 2 215.0637 -2.13
  220.0881 C14H10N3+ 2 220.0869 5.32
  221.0948 C14H11N3+ 2 221.0947 0.27
  222.1042 C14H12N3+ 2 222.1026 7.24
  223.1125 C11H17N3S+ 2 223.1138 -5.52
  224.1184 C14H14N3+ 2 224.1182 0.62
  225.0509 C13H9N2S+ 1 225.0481 12.41
  226.0424 C12H8N3S+ 2 226.0433 -4.08
  226.0563 C13H10N2S+ 2 226.0559 1.68
  227.065 C13H11N2S+ 2 227.0637 5.43
  228.0604 C12H10N3S+ 2 228.059 6.33
  229.0691 C12H11N3S+ 2 229.0668 9.75
  230.0757 C12H12N3S+ 2 230.0746 4.5
  239.0642 C14H11N2S+ 2 239.0637 1.78
  240.0626 C13H10N3S+ 2 240.059 14.98
  241.0679 C13H11N3S+ 2 241.0668 4.63
  242.0751 C13H12N3S+ 2 242.0746 1.82
  248.1207 C13H18N3S+ 2 248.1216 -3.66
  250.1368 C13H20N3S+ 2 250.1372 -1.6
  253.0702 C14H11N3S+ 1 253.0668 13.54
  254.0759 C14H12N3S+ 2 254.0746 5.05
  255.0818 C14H13N3S+ 2 255.0825 -2.56
  256.0924 C14H14N3S+ 2 256.0903 8.16
  257.0944 C13[13]CH14N3S+ 1 257.0942 0.86
  258.0879 C14H14N3[34]S+ 1 258.0866 4.75
  270.1082 C15H16N3S+ 1 270.1059 8.52
  282.1082 C16H16N3S+ 1 282.1059 8.17
  283.1115 C15[13]CH16N3S+ 1 283.1098 5.85
  284.1052 C15H16N4S+ 1 284.109 -13.35
  313.1525 C17H21N4S+ 1 313.1481 13.97
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  133.0762 408 9
  142.065 484 11
  154.0664 324 7
  155.0606 728 16
  168.0688 488 11
  169.0768 8964 208
  170.0804 1376 31
  173.0174 888 20
  173.0289 564 13
  179.0621 1812 42
  180.069 8668 201
  181.0734 1108 25
  186.0383 4400 102
  187.0428 884 20
  195.0803 1304 30
  196.0882 916 21
  198.0258 22564 524
  199.029 2380 55
  200.0211 1084 25
  200.0527 612 14
  201.0493 456 10
  208.0873 636 14
  209.0954 308 7
  211.0334 692 16
  212.0418 4732 109
  213.0495 22184 515
  214.0541 4476 104
  215.0466 904 21
  215.0633 1308 30
  220.0881 308 7
  221.0948 344 7
  222.1042 4024 93
  223.1125 3076 71
  224.1184 1592 37
  225.0509 512 11
  226.0424 372 8
  226.0563 656 15
  227.065 2268 52
  228.0604 1240 28
  229.0691 576 13
  230.0757 504 11
  239.0642 1440 33
  240.0626 1264 29
  241.0679 1948 45
  242.0751 1208 28
  248.1207 556 12
  250.1368 504 11
  253.0702 312 7
  254.0759 732 17
  255.0818 768 17
  256.0924 42976 999
  257.0944 7852 182
  258.0879 1968 45
  270.1082 352 8
  282.1082 8388 194
  283.1115 1636 38
  284.1052 436 10
  313.1525 604 14
//