ACCESSION: MSBNK-MSSJ-MSJ01975
RECORD_TITLE: Quetiapine; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-6.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$NAME: Quetiapine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₅N₃O₂S
CH$EXACT_MASS: 383.166736
CH$SMILES: C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42
CH$IUPAC: InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2
CH$LINK: CAS 111974-69-7
CH$LINK: CHEMSPIDER 4827
CH$LINK: INCHIKEY URKOMYMAXPYINW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5002

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.705 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-001i-0439500000-9bad38da1c3a11d24306
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  101.0 28390 45
  103.1 9163 15
  104.0 9614 15
  109.1 6681 11
  111.0 7723 12
  113.0 65886 105
  114.9 20810 33
  116.9 32054 51
  117.9 7080 11
  119.1 7153 11
  129.0 52211 83
  130.9 14154 23
  132.9 7441 12
  143.0 40907 65
  144.9 15431 25
  147.0 10375 17
  150.9 7459 12
  157.0 43413 69
  158.0 9863 16
  158.9 15177 24
  163.0 10810 17
  165.1 12443 20
  166.9 9956 16
  173.0 13713 22
  178.9 10885 17
  184.8 6627 11
  189.0 7453 12
  191.1 10054 16
  193.1 22356 36
  196.0 7139 11
  201.0 31221 50
  215.1 8366 13
  217.0 7881 13
  221.1 11634 19
  237.0 6835 11
  239.2 6256 10
  241.2 9223 15
  242.1 7982 13
  243.2 21301 34
  245.1 8971 14
  247.1 8546 14
  251.1 10638 17
  253.0 13396 21
  256.1 24229 39
  257.2 8992 14
  259.1 10341 17
  261.2 6578 11
  265.0 9048 14
  269.2 13972 22
  271.3 8656 14
  273.0 8470 14
  275.1 7155 11
  277.3 19530 31
  279.1 17292 28
  283.3 13744 22
  285.2 11125 18
  287.2 8025 13
  291.3 12941 21
  293.1 25486 41
  295.2 9054 14
  299.1 11957 19
  309.2 27842 44
  310.2 7000 11
  311.2 11237 18
  313.2 11294 18
  315.2 21572 34
  319.2 10940 17
  321.2 15911 25
  323.2 18597 30
  327.1 8897 14
  329.3 7916 13
  331.3 8032 13
  337.3 9917 16
  338.7 6584 11
  341.2 8350 13
  351.4 8592 14
  370.9 7293 12
  373.3 8586 14
  377.2 11770 19
  382.2 625349 999
  383.2 152595 244
  384.2 49715 79
  385.2 18180 29
  386.9 6254 10
  389.3 7102 11
  401.2 8581 14
  405.3 11775 19
  414.3 37365 60
  415.3 12922 21
  418.2 54079 86
  419.2 17804 28
  420.2 24145 39
  421.2 13344 21
  426.2 134794 215
  428.2 167666 268
  429.2 49177 79
  430.2 14375 23
  431.1 7924 13
  444.1 17651 28
  459.5 6503 10
  462.2 7598 12
  469.2 6512 10
  472.3 18739 30
//