ACCESSION: MSBNK-Athens_Univ-AU151711
RECORD_TITLE: Olanzapine; LC-ESI-QTOF; MS2; HILIC; CE: 50 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 50 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 313.1479
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$SPLASH: splash10-0002-0940000000-37bd7919bce06338b68f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.69
132.0672 C8H8N2+ 1 132.0682 -7.58
140.049 C10H6N+ 1 140.0495 -3.26
142.052 C9H6N2+ 1 142.0525 -3.57
142.0645 C10H8N+ 1 142.0651 -4.13
143.0597 C9H7N2+ 1 143.0604 -4.92
146.0048 C8H4NS+ 2 146.0059 -7.45
146.0175 C9H6S+ 2 146.0185 -6.39
152.0491 C11H6N+ 2 152.0495 -2.48
153.0562 C11H7N+ 1 153.0573 -7.31
154.0531 C10H6N2+ 2 154.0525 3.53
154.0634 C11H8N+ 1 154.0651 -10.9
155.0594 C10H7N2+ 1 155.0604 -6.61
167.0596 C11H7N2+ 1 167.0604 -4.88
168.0666 C11H8N2+ 1 168.0682 -9.38
169.0756 C11H9N2+ 2 169.076 -2.38
170.0599 C9H6N4+ 2 170.0587 7.29
170.0788 C10[13]CH9N2+ 1 170.0799 -6.41
171.0127 C10H5NS+ 2 171.0137 -5.94
173.0164 C9H5N2S+ 2 173.0168 -2.48
173.0274 C13H3N+ 2 173.026 7.91
174.0221 C12H2N2+ 2 174.0212 4.96
179.0596 C12H7N2+ 2 179.0604 -4.46
180.0673 C12H8N2+ 2 180.0682 -4.96
181.0723 C11[13]CH8N2+ 1 181.0721 1.11
182.0818 C12H10N2+ 1 182.0838 -11.33
183.0809 C8H13N3S+ 2 183.0825 -8.48
183.0886 C12H11N2+ 1 183.0917 -16.9
184.0867 C11H10N3+ 2 184.0869 -1.18
185.0283 C11H7NS+ 2 185.0294 -5.58
186.0365 C11H8NS+ 2 186.0372 -3.83
187.0408 C10[13]CH8NS+ 1 187.0411 -1.48
188.0331 C11H8N[34]S+ 1 188.0335 -2.57
193.0754 C13H9N2+ 2 193.076 -3.4
194.0711 C12H8N3+ 2 194.0713 -0.85
195.0786 C12H9N3+ 2 195.0791 -2.66
196.0849 C12H10N3+ 1 196.0869 -10.3
197.0162 C11H5N2S+ 2 197.0168 -2.85
197.0929 C11[13]CH10N3+ 1 197.0908 10.51
197.101 C9H15N3S+ 1 197.0981 14.49
198.0243 C11H6N2S+ 2 198.0246 -1.68
199.0268 C10[13]CH6N2S+ 1 199.0285 -8.42
200.0199 C11H6N2[34]S+ 1 200.021 -5.31
200.0503 C15H6N+ 2 200.0495 4.17
201.0474 C11H9N2S+ 2 201.0481 -3.43
206.0826 C14H10N2+ 2 206.0838 -6.06
207.0789 C13H9N3+ 2 207.0791 -0.82
208.0858 C13H10N3+ 2 208.0869 -5.31
209.0924 C13H11N3+ 1 209.0947 -11.29
211.0317 C12H7N2S+ 2 211.0324 -3.74
212.0398 C12H8N2S+ 2 212.0403 -2.21
213.0472 C12H9N2S+ 2 213.0481 -4.04
214.052 C11[13]CH9N2S+ 1 214.052 0.14
215.0441 C12H9N2[34]S+ 1 215.0444 -1.47
215.0619 C15H7N2+ 2 215.0604 6.94
220.0859 C14H10N3+ 2 220.0869 -4.5
221.0934 C14H11N3+ 2 221.0947 -6.04
222.1022 C14H12N3+ 2 222.1026 -1.61
223.1079 C14H13N3+ 1 223.1104 -11.21
224.0392 C13H8N2S+ 2 224.0403 -4.95
224.1169 C14H14N3+ 2 224.1182 -5.92
225.0466 C13H9N2S+ 2 225.0481 -6.69
226.0541 C16H6N2+ 2 226.0525 6.71
227.0625 C13H11N2S+ 2 227.0637 -5.54
228.0597 C12H10N3S+ 2 228.059 3.03
229.0637 C15H7N3+ 2 229.0634 1.09
229.0756 C16H9N2+ 2 229.076 -1.69
238.052 C17H6N2+ 2 238.0525 -2.22
239.0627 C14H11N2S+ 2 239.0637 -4.18
240.059 C13H10N3S+ 2 240.059 0.2
241.0653 C13H11N3S+ 2 241.0668 -6.34
248.1176 C16H14N3+ 2 248.1182 -2.56
250.133 C16H16N3+ 2 250.1339 -3.63
252.0595 C14H10N3S+ 2 252.059 1.98
254.0732 C14H12N3S+ 2 254.0746 -5.75
255.0791 C17H9N3+ 2 255.0791 0.01
256.0897 C14H14N3S+ 2 256.0903 -2.25
257.0926 C13[13]CH14N3S+ 1 257.0942 -6.29
258.0865 C14H14N3[34]S+ 1 258.0866 -0.47
266.0729 C15H12N3S+ 1 266.0746 -6.4
282.1052 C16H16N3S+ 1 282.1059 -2.82
283.1094 C15[13]CH16N3S+ 1 283.1098 -1.56
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
115.0539 10068 21
132.0672 2652 5
140.049 6416 13
142.052 2684 5
142.0645 15952 34
143.0597 3548 7
146.0048 3400 7
146.0175 10892 23
152.0491 2976 6
153.0562 7108 15
154.0531 3296 7
154.0634 9540 20
155.0594 12156 26
167.0596 8300 18
168.0666 14996 32
169.0756 234524 511
170.0599 2764 6
170.0788 21012 45
171.0127 5968 13
173.0164 13516 29
173.0274 9764 21
174.0221 2968 6
179.0596 78432 171
180.0673 129676 282
181.0723 21464 46
182.0818 7428 16
183.0809 2520 5
183.0886 2828 6
184.0867 2436 5
185.0283 6068 13
186.0365 101136 220
187.0408 14404 31
188.0331 3836 8
193.0754 3508 7
194.0711 6436 14
195.0786 23444 51
196.0849 11632 25
197.0162 6368 13
197.0929 2404 5
197.101 2608 5
198.0243 458148 999
199.0268 47504 103
200.0199 16756 36
200.0503 6060 13
201.0474 9720 21
206.0826 2936 6
207.0789 5364 11
208.0858 8840 19
209.0924 3892 8
211.0317 18832 41
212.0398 95976 209
213.0472 132984 289
214.052 24552 53
215.0441 4620 10
215.0619 8000 17
220.0859 5648 12
221.0934 4448 9
222.1022 55360 120
223.1079 19848 43
224.0392 4624 10
224.1169 14716 32
225.0466 6092 13
226.0541 10308 22
227.0625 17296 37
228.0597 9172 19
229.0637 3832 8
229.0756 3308 7
238.052 2568 5
239.0627 12152 26
240.059 16648 36
241.0653 14120 30
248.1176 6384 13
250.133 3512 7
252.0595 2712 5
254.0732 10204 22
255.0791 5388 11
256.0897 116568 254
257.0926 18788 40
258.0865 4780 10
266.0729 3348 7
282.1052 25272 55
283.1094 4440 9
//
