ACCESSION: MSBNK-Athens_Univ-AU151709
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$FOCUSED_ION: BASE_PEAK 313.1473
MS$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$SPLASH: splash10-0a4i-0090000000-0a8c9da106a577bb7b7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  169.0747 C11H9N2+ 1 169.076 -7.7
  180.067 C12H8N2+ 1 180.0682 -6.9
  186.0361 C11H8NS+ 2 186.0372 -5.92
  198.0235 C11H6N2S+ 2 198.0246 -5.89
  212.0387 C12H8N2S+ 2 212.0403 -7.32
  213.0472 C12H9N2S+ 2 213.0481 -4.21
  214.0502 C11[13]CH9N2S+ 1 214.052 -8.46
  215.0429 C12H9N2[34]S+ 1 215.0444 -7.18
  215.0619 C15H7N2+ 2 215.0604 6.86
  222.1008 C14H12N3+ 2 222.1026 -7.79
  223.1083 C14H13N3+ 2 223.1104 -9.35
  227.0622 C13H11N2S+ 2 227.0637 -6.88
  230.0734 C12H12N3S+ 2 230.0746 -5.26
  239.062 C17H7N2+ 2 239.0604 6.83
  242.0729 C16H8N3+ 2 242.0713 6.87
  256.0895 C14H14N3S+ 2 256.0903 -3.04
  257.0925 C13[13]CH14N3S+ 1 257.0942 -6.63
  258.0865 C14H14N3[34]S+ 1 258.0866 -0.45
  282.1051 C16H16N3S+ 1 282.1059 -3.1
  283.1075 C15[13]CH16N3S+ 1 283.1098 -8.34
  313.1473 C17H21N4S+ 1 313.1481 -2.76
  314.1497 C16[13]CH21N4S+ 1 314.152 -7.61
  315.1442 C17H21N4[34]S+ 1 315.1445 -1.04
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  169.0747 24528 13
  180.067 23568 13
  186.0361 10096 5
  198.0235 61968 34
  212.0387 13612 7
  213.0472 267144 150
  214.0502 30488 17
  215.0429 9064 5
  215.0619 14060 7
  222.1008 11340 6
  223.1083 18028 10
  227.0622 10536 5
  230.0734 28184 15
  239.062 16516 9
  242.0729 9612 5
  256.0895 1776968 999
  257.0925 236624 133
  258.0865 47596 26
  282.1051 208236 117
  283.1075 33168 18
  313.1473 204172 114
  314.1497 37144 20
  315.1442 10108 5
//