ACCESSION: MSBNK-Eawag-EQ369703
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3697
CH$NAME: Olanzapine
CH$NAME: 2-methyl-4-(4-methylpiperazin-1-yl)-5H-thieno[3,2-c][1,5]benzodiazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20N4S
CH$EXACT_MASS: 312.14087
CH$SMILES: CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C
CH$IUPAC: InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,18H,7-10H2,1-2H3
CH$LINK: CAS
132539-06-1
CH$LINK: CHEBI
7735
CH$LINK: PUBCHEM
CID:4585
CH$LINK: INCHIKEY
WXPNDRBBWZMPQG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4424
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 313.1474
MS$FOCUSED_ION: PRECURSOR_M/Z 313.1481
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-2090000000-20339382e791f1233d2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 0.07
72.0807 C4H10N+ 1 72.0808 -0.77
82.0651 C5H8N+ 1 82.0651 0.17
84.0808 C5H10N+ 1 84.0808 -0.19
85.076 C4H9N2+ 1 85.076 -0.53
99.0917 C5H11N2+ 1 99.0917 0.46
133.076 C8H9N2+ 1 133.076 -0.34
169.076 C11H9N2+ 1 169.076 0.09
179.0607 C12H7N2+ 1 179.0604 1.98
180.0682 C12H8N2+ 1 180.0682 0.06
186.0369 C11H8NS+ 1 186.0372 -1.81
195.0791 C12H9N3+ 1 195.0791 0.11
198.0246 C11H6N2S+ 1 198.0246 -0.15
208.087 C13H10N3+ 1 208.0869 0.22
212.0406 C12H8N2S+ 1 212.0403 1.41
213.0481 C12H9N2S+ 1 213.0481 0.21
215.0637 C12H11N2S+ 1 215.0637 -0.31
222.1028 C14H12N3+ 1 222.1026 0.84
223.1104 C14H13N3+ 1 223.1104 0.09
224.1183 C14H14N3+ 1 224.1182 0.38
225.0478 C13H9N2S+ 1 225.0481 -1.49
227.064 C13H11N2S+ 1 227.0637 1.08
228.0591 C12H10N3S+ 1 228.059 0.37
229.0795 C13H13N2S+ 1 229.0794 0.37
230.0747 C12H12N3S+ 1 230.0746 0.2
239.0637 C14H11N2S+ 1 239.0637 -0.23
241.0668 C13H11N3S+ 1 241.0668 -0.16
242.0748 C13H12N3S+ 1 242.0746 0.56
254.0743 C14H12N3S+ 1 254.0746 -1.48
255.082 C14H13N3S+ 1 255.0825 -2.04
256.0902 C14H14N3S+ 1 256.0903 -0.33
270.106 C15H16N3S+ 1 270.1059 0.28
282.106 C16H16N3S+ 1 282.1059 0.05
311.133 C17H19N4S+ 1 311.1325 1.63
313.1481 C17H21N4S+ 1 313.1481 -0.11
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
58.0651 1986366.5 9
72.0807 272884 1
82.0651 540641.3 2
84.0808 67487312 334
85.076 2246186.2 11
99.0917 383758.6 1
133.076 343499.5 1
169.076 1412246 6
179.0607 256694.7 1
180.0682 1419111.8 7
186.0369 605826.3 3
195.0791 613131.4 3
198.0246 5365832.5 26
208.087 250487 1
212.0406 1135760 5
213.0481 26635792 131
215.0637 1734846.6 8
222.1028 1331485.6 6
223.1104 2307987.5 11
224.1183 691716 3
225.0478 477575.5 2
227.064 1247726.5 6
228.0591 824009.5 4
229.0795 404039.4 2
230.0747 4332111 21
239.0637 3089085.8 15
241.0668 892200.9 4
242.0748 1021662.8 5
254.0743 527925.9 2
255.082 308464.4 1
256.0902 201634208 999
270.106 407036.9 2
282.106 24692874 122
311.133 313637.9 1
313.1481 18243370 90
//
