ACCESSION: MSBNK-Eawag-EQ369705
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-01pk-1960000000-dc0f147b39db9ab8d277
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.63
55.0542 C4H7+ 1 55.0542 -0.12
56.0495 C3H6N+ 1 56.0495 -0.28
58.0651 C3H8N+ 1 58.0651 -0.1
58.995 C2H3S+ 1 58.995 0.38
65.0385 C5H5+ 1 65.0386 -0.87
67.0416 C4H5N+ 1 67.0417 -0.61
68.0494 C4H6N+ 1 68.0495 -0.38
68.9793 C3HS+ 1 68.9793 -1.27
69.0572 C4H7N+ 1 69.0573 -0.88
70.065 C4H8N+ 1 70.0651 -1.08
70.995 C3H3S+ 1 70.995 -0.67
72.0808 C4H10N+ 1 72.0808 -0.08
77.0383 C6H5+ 1 77.0386 -3.98
78.0337 C5H4N+ 1 78.0338 -1.48
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -0.82
82.0651 C5H8N+ 1 82.0651 -0.31
82.995 C4H3S+ 1 82.995 -0.45
83.0603 C4H7N2+ 1 83.0604 -0.3
84.0808 C5H10N+ 1 84.0808 -0.07
85.0106 C4H5S+ 1 85.0106 0.03
85.076 C4H9N2+ 1 85.076 -0.41
90.0339 C6H4N+ 1 90.0338 0.83
91.0543 C7H7+ 1 91.0542 1.03
92.0495 C6H6N+ 1 92.0495 -0.17
93.0574 C6H7N+ 1 93.0573 0.75
94.0652 C6H8N+ 1 94.0651 0.36
95.049 C6H7O+ 1 95.0491 -1.17
96.0442 C5H6NO+ 1 96.0444 -1.56
97.0107 C5H5S+ 1 97.0106 0.33
99.0916 C5H11N2+ 1 99.0917 -0.55
101.1072 C5H13N2+ 1 101.1073 -1.14
104.0494 C7H6N+ 1 104.0495 -0.63
105.0448 C6H5N2+ 1 105.0447 0.62
106.0651 C7H8N+ 1 106.0651 -0.24
107.0603 C6H7N2+ 1 107.0604 -1.07
109.0106 C6H5S+ 1 109.0106 -0.25
110.0059 C5H4NS+ 1 110.0059 0.03
111.0262 C6H7S+ 1 111.0263 -0.79
115.0542 C9H7+ 1 115.0542 -0.06
116.0494 C8H6N+ 1 116.0495 -0.31
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.57
118.0525 C7H6N2+ 1 118.0525 -0.5
118.0651 C8H8N+ 1 118.0651 -0.47
119.0604 C7H7N2+ 1 119.0604 0.21
120.0806 C8H10N+ 1 120.0808 -1.3
123.0136 C6H5NS+ 1 123.0137 -0.74
128.0494 C9H6N+ 1 128.0495 -0.59
128.0622 C10H8+ 1 128.0621 0.92
129.0447 C8H5N2+ 1 129.0447 -0.19
130.0652 C9H8N+ 1 130.0651 0.65
131.0604 C8H7N2+ 1 131.0604 0.04
132.0682 C8H8N2+ 1 132.0682 -0.3
133.0761 C8H9N2+ 1 133.076 0.34
134.0599 C8H8NO+ 1 134.06 -0.82
136.0216 C7H6NS+ 1 136.0215 0.39
137.0168 C6H5N2S+ 1 137.0168 0.25
140.0496 C10H6N+ 1 140.0495 0.89
142.0652 C10H8N+ 1 142.0651 0.38
143.0603 C9H7N2+ 1 143.0604 -0.38
143.0731 C10H9N+ 1 143.073 1.25
144.0553 C8H6N3+ 1 144.0556 -2.04
145.0762 C9H9N2+ 1 145.076 1.28
146.006 C8H4NS+ 1 146.0059 0.5
146.0185 C9H6S+ 1 146.0185 -0.15
148.0215 C8H6NS+ 1 148.0215 -0.31
150.0248 C7H6N2S+ 1 150.0246 1
150.0372 C8H8NS+ 1 150.0372 0.22
151.0323 C7H7N2S+ 1 151.0324 -1.1
152.0497 C11H6N+ 1 152.0495 1.15
153.0573 C11H7N+ 1 153.0573 0.06
154.0525 C10H6N2+ 1 154.0525 -0.06
154.0651 C11H8N+ 1 154.0651 -0.3
155.0603 C10H7N2+ 1 155.0604 -0.16
155.0731 C11H9N+ 1 155.073 0.9
156.0682 C10H8N2+ 1 156.0682 0.07
157.0759 C10H9N2+ 1 157.076 -0.86
158.0837 C10H10N2+ 1 158.0838 -1.01
159.0262 C10H7S+ 1 159.0263 -0.49
160.0344 C10H8S+ 1 160.0341 1.55
160.0757 C10H10NO+ 1 160.0757 -0.19
160.0866 C9H10N3+ 1 160.0869 -1.77
161.0167 C8H5N2S+ 1 161.0168 -0.66
166.0651 C12H8N+ 1 166.0651 0.09
167.0604 C11H7N2+ 1 167.0604 -0.09
167.0727 C12H9N+ 1 167.073 -1.38
168.0682 C11H8N2+ 1 168.0682 0.24
169.076 C11H9N2+ 1 169.076 0.09
170.0602 C11H8NO+ 1 170.06 0.7
170.0837 C11H10N2+ 1 170.0838 -1
171.0136 C10H5NS+ 1 171.0137 -0.54
172.0214 C10H6NS+ 1 172.0215 -0.85
173.0169 C9H5N2S+ 1 173.0168 0.72
173.0292 C10H7NS+ 1 173.0294 -1.17
174.0248 C9H6N2S+ 1 174.0246 1.32
177.0478 C9H9N2S+ 1 177.0481 -1.44
179.0604 C12H7N2+ 1 179.0604 -0.08
180.0682 C12H8N2+ 1 180.0682 0.06
181.076 C12H9N2+ 1 181.076 0.08
182.0717 C11H8N3+ 1 182.0713 2.12
182.0838 C12H10N2+ 1 182.0838 -0.22
183.0792 C11H9N3+ 1 183.0791 0.39
183.0918 C12H11N2+ 1 183.0917 0.9
184.087 C11H10N3+ 1 184.0869 0.47
185.0165 C10H5N2S+ 1 185.0168 -1.44
185.0295 C11H7NS+ 1 185.0294 0.53
185.071 C11H9N2O+ 1 185.0709 0.27
186.0372 C11H8NS+ 1 186.0372 0.07
187.0327 C10H7N2S+ 1 187.0324 1.63
187.0451 C11H9NS+ 1 187.045 0.47
189.0246 C10H7NOS+ 1 189.0243 1.66
192.0684 C13H8N2+ 1 192.0682 0.89
193.0759 C13H9N2+ 1 193.076 -0.7
194.0714 C12H8N3+ 1 194.0713 0.65
194.0839 C13H10N2+ 1 194.0838 0.52
195.0792 C12H9N3+ 1 195.0791 0.42
195.0918 C13H11N2+ 1 195.0917 0.8
196.0217 C12H6NS+ 1 196.0215 0.88
196.0871 C12H10N3+ 1 196.0869 0.69
196.0995 C13H12N2+ 1 196.0995 0.1
197.0168 C11H5N2S+ 1 197.0168 -0.03
197.0294 C12H7NS+ 1 197.0294 0.19
197.0711 C12H9N2O+ 1 197.0709 0.92
197.0948 C12H11N3+ 1 197.0947 0.01
197.1073 C13H13N2+ 1 197.1073 -0.18
198.0246 C11H6N2S+ 1 198.0246 0
199.045 C12H9NS+ 1 199.045 -0.36
199.0868 C12H11N2O+ 1 199.0866 1.16
200.0403 C11H8N2S+ 1 200.0403 0.1
200.0529 C12H10NS+ 1 200.0528 0.32
201.0481 C11H9N2S+ 1 201.0481 -0.18
202.0326 C11H8NOS+ 1 202.0321 2.22
205.0762 C14H9N2+ 1 205.076 0.61
206.0716 C13H8N3+ 1 206.0713 1.54
206.0838 C14H10N2+ 1 206.0838 -0.14
207.0792 C13H9N3+ 1 207.0791 0.44
207.0915 C14H11N2+ 1 207.0917 -0.75
208.087 C13H10N3+ 1 208.0869 0.56
209.0949 C13H11N3+ 1 209.0947 0.48
210.1026 C13H12N3+ 1 210.1026 0.17
211.0325 C12H7N2S+ 1 211.0324 0.07
212.0403 C12H8N2S+ 1 212.0403 0.33
213.0481 C12H9N2S+ 1 213.0481 0.16
214.0559 C12H10N2S+ 1 214.0559 -0.19
215.0638 C12H11N2S+ 1 215.0637 0.3
220.0869 C14H10N3+ 1 220.0869 -0.2
221.0948 C14H11N3+ 1 221.0947 0.1
221.1072 C15H13N2+ 1 221.1073 -0.61
222.1026 C14H12N3+ 1 222.1026 0.21
223.1104 C14H13N3+ 1 223.1104 0.05
224.0402 C13H8N2S+ 1 224.0403 -0.45
224.1182 C14H14N3+ 1 224.1182 -0.02
225.0481 C13H9N2S+ 1 225.0481 -0.11
226.0435 C12H8N3S+ 1 226.0433 0.86
226.0559 C13H10N2S+ 1 226.0559 -0.05
227.0518 C12H9N3S+ 1 227.0512 2.91
227.0637 C13H11N2S+ 1 227.0637 -0.33
228.0591 C12H10N3S+ 1 228.059 0.68
228.0714 C13H12N2S+ 1 228.0716 -0.84
229.0432 C12H9N2OS+ 1 229.043 0.74
229.067 C12H11N3S+ 1 229.0668 0.61
229.0794 C13H13N2S+ 1 229.0794 -0.07
230.0742 C12H12N3S+ 1 230.0746 -1.89
233.0947 C15H11N3+ 1 233.0947 -0.3
234.1024 C15H12N3+ 1 234.1026 -0.87
237.0482 C14H9N2S+ 1 237.0481 0.36
238.0444 C13H8N3S+ 1 238.0433 4.43
238.0556 C14H10N2S+ 1 238.0559 -1.35
239.0511 C13H9N3S+ 1 239.0512 -0.21
239.0636 C14H11N2S+ 1 239.0637 -0.65
240.0592 C13H10N3S+ 1 240.059 0.73
240.0714 C14H12N2S+ 1 240.0716 -0.5
241.0668 C13H11N3S+ 1 241.0668 -0.04
241.0788 C14H13N2S+ 1 241.0794 -2.68
242.0747 C13H12N3S+ 1 242.0746 0.43
248.1183 C16H14N3+ 1 248.1182 0.51
249.1263 C16H15N3+ 1 249.126 0.89
250.1339 C16H16N3+ 1 250.1339 -0.06
252.059 C14H10N3S+ 1 252.059 -0.02
253.0667 C14H11N3S+ 1 253.0668 -0.51
253.0798 C15H13N2S+ 1 253.0794 1.79
254.0746 C14H12N3S+ 1 254.0746 0.02
255.0827 C14H13N3S+ 1 255.0825 0.71
256.0903 C14H14N3S+ 1 256.0903 0.02
266.0747 C15H12N3S+ 1 266.0746 0.09
267.0826 C15H13N3S+ 1 267.0825 0.41
280.0904 C16H14N3S+ 1 280.0903 0.34
282.106 C16H16N3S+ 1 282.1059 0.05
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
53.0386 145163.3 2
55.0542 377102.3 6
56.0495 710948.9 11
58.0651 4768657 79
58.995 433160.9 7
65.0385 548480.4 9
67.0416 149134.6 2
68.0494 196832.4 3
68.9793 63047.6 1
69.0572 322276.7 5
70.065 298406 4
70.995 669149.1 11
72.0808 351788.9 5
77.0383 64579.1 1
78.0337 71236.8 1
79.0542 269919.5 4
80.0494 77615.6 1
82.0651 763006.2 12
82.995 170135.4 2
83.0603 74693.2 1
84.0808 14156772 236
85.0106 195883.2 3
85.076 1693106.1 28
90.0339 140052.7 2
91.0543 61110.7 1
92.0495 1425983.1 23
93.0574 201034.3 3
94.0652 382262.8 6
95.049 62500 1
96.0442 60560.5 1
97.0107 82363.7 1
99.0916 60048.4 1
101.1072 262549.6 4
104.0494 638080.5 10
105.0448 67948.7 1
106.0651 945187.1 15
107.0603 136574.7 2
109.0106 532619.1 8
110.0059 615806.1 10
111.0262 176015 2
115.0542 1605412.5 26
116.0494 360885.5 6
117.0573 1048803.5 17
117.0698 68940.7 1
118.0525 234972.8 3
118.0651 272467.7 4
119.0604 759341.1 12
120.0806 345410.8 5
123.0136 82443.5 1
128.0494 223384.9 3
128.0622 182928.7 3
129.0447 162454.4 2
130.0652 191833.5 3
131.0604 200522.4 3
132.0682 885910.4 14
133.0761 702695.1 11
134.0599 262621.3 4
136.0216 189576.9 3
137.0168 66082.7 1
140.0496 526689.2 8
142.0652 1896134.1 31
143.0603 340732 5
143.0731 206755.6 3
144.0553 73115.3 1
145.0762 81183 1
146.006 213174.7 3
146.0185 545448.5 9
148.0215 313215.3 5
150.0248 85377.2 1
150.0372 159236.6 2
151.0323 84602.4 1
152.0497 186218.6 3
153.0573 426316.3 7
154.0525 80081.7 1
154.0651 909782.2 15
155.0603 1401074 23
155.0731 235878 3
156.0682 192562.8 3
157.0759 155338.5 2
158.0837 197951.2 3
159.0262 153944.1 2
160.0344 66893.3 1
160.0757 232477 3
160.0866 67330.6 1
161.0167 86278.9 1
166.0651 203758.7 3
167.0604 850676 14
167.0727 142853.2 2
168.0682 1192517.8 19
169.076 26637284 445
170.0602 216572.1 3
170.0837 242434.6 4
171.0136 327400 5
172.0214 190393.4 3
173.0169 2226405.8 37
173.0292 1183855.1 19
174.0248 315855.2 5
177.0478 74225.2 1
179.0604 7670731.5 128
180.0682 19486864 325
181.076 1299427 21
182.0717 357142.7 5
182.0838 900314.5 15
183.0792 487131.8 8
183.0918 447437.3 7
184.087 652931.1 10
185.0165 78218.5 1
185.0295 531954.1 8
185.071 911620.2 15
186.0372 13701902 229
187.0327 308401.6 5
187.0451 722205 12
189.0246 72093.2 1
192.0684 62470.4 1
193.0759 351793.8 5
194.0714 1131648.4 18
194.0839 388708.1 6
195.0792 5460141 91
195.0918 838844.2 14
196.0217 180597.2 3
196.0871 1678502.1 28
196.0995 732361.2 12
197.0168 329973 5
197.0294 230374.8 3
197.0711 210284.1 3
197.0948 388608.6 6
197.1073 193065.1 3
198.0246 59767200 999
199.045 477535.9 7
199.0868 280002.1 4
200.0403 415621.1 6
200.0529 1140896.9 19
201.0481 1566527.4 26
202.0326 66846.2 1
205.0762 238952.3 3
206.0716 207699 3
206.0838 456453.8 7
207.0792 672801.2 11
207.0915 198660.2 3
208.087 1218118.5 20
209.0949 462207.7 7
210.1026 237214.9 3
211.0325 1814751.5 30
212.0403 15210286 254
213.0481 18139418 303
214.0559 1940365.8 32
215.0638 1090767.8 18
220.0869 1078083.1 18
221.0948 672117.3 11
221.1072 217873 3
222.1026 12365273 206
223.1104 3407954.8 56
224.0402 746992.9 12
224.1182 2890392.2 48
225.0481 824801.6 13
226.0435 676447.1 11
226.0559 2168827.2 36
227.0518 222723.9 3
227.0637 3188566.8 53
228.0591 2114126 35
228.0714 356118.8 5
229.0432 155962 2
229.067 328872.7 5
229.0794 623663.6 10
230.0742 163965.5 2
233.0947 77341 1
234.1024 287934.5 4
237.0482 143293.9 2
238.0444 81774.6 1
238.0556 484365.9 8
239.0511 192835.5 3
239.0636 2379418.5 39
240.0592 2974131.5 49
240.0714 327283.2 5
241.0668 2752790 46
241.0788 148471.8 2
242.0747 269986.5 4
248.1183 884960.9 14
249.1263 139311.9 2
250.1339 745878.5 12
252.059 275891.5 4
253.0667 216851.8 3
253.0798 139294.4 2
254.0746 1521854.9 25
255.0827 709612.2 11
256.0903 22370084 373
266.0747 769652.6 12
267.0826 211990 3
280.0904 244486.5 4
282.106 4015649.5 67
//
