ACCESSION: MSBNK-MSSJ-MSJ01925
RECORD_TITLE: Olanzapine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 V; [M+H]+
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-5.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Olanzapine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₀N₄S
CH$EXACT_MASS: 312.140851
CH$SMILES: CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
CH$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: CHEMSPIDER 10442212
CH$LINK: INCHIKEY KVWDHTXUZHCGIO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135398745

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.284 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 313.148128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-07c2-2970000000-f132418d921475075ad4
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  30.4 915 10
  42.3 23313 256
  44.2 1657 18
  53.3 1317 14
  55.4 2599 29
  56.2 1286 14
  58.3 9916 109
  65.3 950 10
  68.3 1413 16
  69.4 1255 14
  72.3 1505 17
  82.2 3525 39
  83.3 1359 15
  84.2 35157 386
  85.3 4533 50
  92.2 1774 19
  98.4 1413 16
  104.2 2875 32
  106.2 1687 19
  109.0 1413 16
  115.2 1099 12
  116.1 2606 29
  117.2 1099 12
  118.9 2096 23
  120.3 2472 27
  124.1 1012 11
  126.8 1993 22
  132.1 3889 43
  140.1 1022 11
  142.1 12500 137
  146.1 3934 43
  148.3 2064 23
  150.2 1140 13
  152.2 1939 21
  153.3 4126 45
  154.1 1381 15
  155.2 1836 20
  160.2 1349 15
  167.2 3375 37
  169.2 48480 532
  170.3 2036 22
  173.2 6838 75
  174.0 1287 14
  179.2 15269 168
  180.2 28022 308
  181.3 1427 16
  182.2 2638 29
  183.2 2761 30
  184.9 1726 19
  186.1 24923 274
  187.0 1409 15
  193.3 2119 23
  194.3 1110 12
  195.2 7124 78
  196.2 3122 34
  198.1 91011 999
  200.2 5843 64
  205.1 1059 12
  206.3 1268 14
  207.9 1673 18
  210.1 1027 11
  211.0 4492 49
  212.1 20388 224
  213.2 40490 444
  214.9 5068 56
  216.2 2122 23
  218.2 1413 16
  220.1 1059 12
  221.0 2856 31
  222.2 32292 354
  223.3 5615 62
  224.1 5976 66
  225.0 1527 17
  226.4 4779 52
  227.2 5106 56
  228.3 5065 56
  229.1 934 10
  230.1 1735 19
  233.3 2832 31
  238.1 1439 16
  239.1 4040 44
  240.1 3366 37
  241.1 4054 44
  241.9 1401 15
  250.2 3386 37
  254.0 1993 22
  255.0 2873 32
  256.2 59069 648
  270.3 1413 16
  282.1 9199 101
  312.5 1355 15
  313.2 1137 12
//