ACCESSION: MSBNK-Athens_Univ-AU151705
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.21
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 50 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$CHROMATOGRAPHY: RETENTION_TIME 6.611 min
AC$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 313.1505
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$SPLASH: splash10-01ot-0950000000-ceb0ca01cefbd1da57d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0556 C9H7+ 2 115.0542 12.22
128.0496 C9H6N+ 1 128.0495 1.28
132.0694 C8H8N2+ 2 132.0682 9.23
133.0774 C8H9N2+ 2 133.076 10.24
140.0499 C10H6N+ 2 140.0495 3.31
142.0657 C10H8N+ 2 142.0651 4.09
143.067 C6H11N2S+ 1 143.0637 22.69
146.0079 C8H4NS+ 1 146.0059 13.52
146.0198 C9H6S+ 1 146.0185 8.85
153.0454 C10H5N2+ 2 153.0447 4.47
153.0565 C11H7N+ 1 153.0573 -5.25
154.0657 C11H8N+ 2 154.0651 3.94
155.0615 C10H7N2+ 2 155.0604 7.16
160.0794 C5H12N4S+ 1 160.0777 10.77
167.0614 C11H7N2+ 2 167.0604 6.2
168.0685 C11H8N2+ 2 168.0682 1.82
169.0773 C11H9N2+ 2 169.076 7.77
170.0608 C6H10N4S+ 2 170.0621 -7.55
170.0808 C10[13]CH9N2+ 1 170.0799 5.14
171.0141 C10H5NS+ 2 171.0137 2.13
173.0173 C9H5N2S+ 2 173.0168 2.74
174.023 C9H6N2S+ 2 174.0246 -9.28
179.0621 C9H11N2S+ 2 179.0637 -9.41
180.0691 C12H8N2+ 2 180.0682 5.11
181.0742 C11[13]CH8N2+ 1 181.0721 11.76
182.0828 C12H10N2+ 2 182.0838 -5.53
183.0819 C8H13N3S+ 2 183.0825 -2.88
183.0908 C12H11N2+ 2 183.0917 -4.99
184.0886 C11H10N3+ 2 184.0869 8.93
185.0303 C11H7NS+ 2 185.0294 5.15
186.0377 C11H8NS+ 2 186.0372 2.83
188.0356 C13H4N2+ 2 188.0369 -6.75
193.0787 C10H13N2S+ 2 193.0794 -3.82
194.0724 C12H8N3+ 2 194.0713 5.65
194.0847 C13H10N2+ 2 194.0838 4.32
195.08 C12H9N3+ 2 195.0791 4.39
196.0866 C12H10N3+ 2 196.0869 -1.83
196.1 C13H12N2+ 2 196.0995 2.72
197.0156 C11H5N2S+ 2 197.0168 -6.18
198.0262 C11H6N2S+ 2 198.0246 7.75
199.0291 C10[13]CH6N2S+ 1 199.0285 2.96
200.0228 C11H6N2[34]S+ 1 200.021 8.99
200.0409 C11H8N2S+ 2 200.0403 3.12
200.0526 C12H10NS+ 2 200.0528 -1.31
201.0503 C11H9N2S+ 1 201.0481 10.99
206.0813 C14H10N2+ 1 206.0838 -12.19
207.0791 C13H9N3+ 2 207.0791 0.13
208.0875 C13H10N3+ 2 208.0869 2.65
209.0953 C13H11N3+ 2 209.0947 2.72
211.0346 C12H7N2S+ 1 211.0324 10.19
212.0421 C12H8N2S+ 2 212.0403 8.61
213.0494 C12H9N2S+ 2 213.0481 6.32
214.053 C11[13]CH9N2S+ 1 214.052 4.73
215.0429 C10H7N4S+ 2 215.0386 19.93
215.0657 C12H11N2S+ 2 215.0637 9.11
220.0884 C14H10N3+ 2 220.0869 6.79
221.0961 C14H11N3+ 2 221.0947 6.07
222.1039 C14H12N3+ 2 222.1026 6.14
223.1092 C14H13N3+ 2 223.1104 -5.21
224.0392 C13H8N2S+ 2 224.0403 -4.89
224.1201 C11H18N3S+ 2 224.1216 -6.83
225.0492 C13H9N2S+ 2 225.0481 4.79
225.1225 C14H15N3+ 2 225.126 -15.91
226.0569 C13H10N2S+ 2 226.0559 4.46
227.0652 C13H11N2S+ 2 227.0637 6.24
228.0612 C12H10N3S+ 2 228.059 9.47
229.0752 C16H9N2+ 2 229.076 -3.6
239.0649 C14H11N2S+ 2 239.0637 4.99
240.0624 C13H10N3S+ 2 240.059 14.07
241.0687 C13H11N3S+ 2 241.0668 7.75
242.071 C16H8N3+ 2 242.0713 -1.33
248.1211 C13H18N3S+ 2 248.1216 -2.02
250.1336 C16H16N3+ 2 250.1339 -1.29
252.0576 C14H10N3S+ 2 252.059 -5.37
254.0758 C14H12N3S+ 2 254.0746 4.45
255.0849 C14H13N3S+ 2 255.0825 9.69
256.0923 C14H14N3S+ 2 256.0903 7.73
257.0963 C13[13]CH14N3S+ 1 257.0942 8.08
258.0891 C16H10N4+ 2 258.09 -3.67
266.0796 C15H12N3S+ 1 266.0746 18.62
282.1083 C16H16N3S+ 1 282.1059 8.31
283.1109 C16H17N3S+ 1 283.1138 -10.15
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
115.0556 1348 40
128.0496 332 10
132.0694 304 9
133.0774 352 10
140.0499 748 22
142.0657 1856 55
143.067 460 13
146.0079 340 10
146.0198 908 27
153.0454 300 9
153.0565 636 19
154.0657 996 30
155.0615 1236 37
160.0794 312 9
167.0614 676 20
168.0685 1236 37
169.0773 17760 535
170.0608 548 16
170.0808 2144 64
171.0141 612 18
173.0173 1460 44
174.023 432 13
179.0621 6664 201
180.0691 11084 334
181.0742 1956 59
182.0828 804 24
183.0819 424 12
183.0908 308 9
184.0886 312 9
185.0303 500 15
186.0377 8432 254
188.0356 504 15
193.0787 328 9
194.0724 716 21
194.0847 348 10
195.08 3048 91
196.0866 1240 37
196.1 700 21
197.0156 604 18
198.0262 33116 999
199.0291 4052 122
200.0228 1452 43
200.0409 536 16
200.0526 772 23
201.0503 940 28
206.0813 368 11
207.0791 576 17
208.0875 652 19
209.0953 520 15
211.0346 1628 49
212.0421 7232 218
213.0494 11536 348
214.053 1940 58
215.0429 360 10
215.0657 708 21
220.0884 936 28
221.0961 520 15
222.1039 5640 170
223.1092 2128 64
224.0392 400 12
224.1201 1416 42
225.0492 728 21
225.1225 412 12
226.0569 952 28
227.0652 1664 50
228.0612 1248 37
229.0752 456 13
239.0649 1244 37
240.0624 1512 45
241.0687 1348 40
242.071 344 10
248.1211 804 24
250.1336 448 13
252.0576 336 10
254.0758 988 29
255.0849 360 10
256.0923 9292 280
257.0963 1892 57
258.0891 480 14
266.0796 368 11
282.1083 2464 74
283.1109 452 13
//
