ACCESSION: MSBNK-Eawag-EQ369706
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-00kb-0920000000-4830c3adc13c097c2d5d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.25
54.0338 C3H4N+ 1 54.0338 0.27
55.0543 C4H7+ 1 55.0542 0.42
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 0.07
58.995 C2H3S+ 1 58.995 0.04
65.0386 C5H5+ 1 65.0386 0.05
67.0416 C4H5N+ 1 67.0417 -0.31
68.0495 C4H6N+ 1 68.0495 -0.23
68.9793 C3HS+ 1 68.9793 0.04
69.0573 C4H7N+ 1 69.0573 0.28
70.0652 C4H8N+ 1 70.0651 0.92
70.995 C3H3S+ 1 70.995 -0.11
72.0808 C4H10N+ 1 72.0808 -0.22
77.0384 C6H5+ 1 77.0386 -2.68
78.0338 C5H4N+ 1 78.0338 -0.33
79.0542 C6H7+ 1 79.0542 -0.59
80.0495 C5H6N+ 1 80.0495 0.43
82.0651 C5H8N+ 1 82.0651 -0.56
82.995 C4H3S+ 1 82.995 0.27
83.0603 C4H7N2+ 1 83.0604 -0.42
84.0808 C5H10N+ 1 84.0808 0.29
85.0106 C4H5S+ 1 85.0106 0.03
85.076 C4H9N2+ 1 85.076 -0.41
89.0385 C7H5+ 1 89.0386 -0.97
90.0338 C6H4N+ 1 90.0338 -0.17
91.0543 C7H7+ 1 91.0542 1.24
92.0495 C6H6N+ 1 92.0495 0.26
93.0574 C6H7N+ 1 93.0573 0.96
94.0654 C6H8N+ 1 94.0651 2.92
95.0491 C6H7O+ 1 95.0491 -0.01
95.9902 C4H2NS+ 1 95.9902 -0.07
96.0445 C5H6NO+ 1 96.0444 0.83
97.0107 C5H5S+ 1 97.0106 0.95
99.0916 C5H11N2+ 1 99.0917 -0.35
101.1074 C5H13N2+ 1 101.1073 0.55
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.81
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 1.1
106.0652 C7H8N+ 1 106.0651 0.42
107.0605 C6H7N2+ 1 107.0604 1.54
109.0107 C6H5S+ 1 109.0106 0.48
110.0059 C5H4NS+ 1 110.0059 0.3
111.0264 C6H7S+ 1 111.0263 1.37
115.0543 C9H7+ 1 115.0542 0.46
116.0495 C8H6N+ 1 116.0495 -0.13
117.0573 C8H7N+ 1 117.0573 0.25
117.0701 C9H9+ 1 117.0699 1.65
118.0525 C7H6N2+ 1 118.0525 -0.5
118.0651 C8H8N+ 1 118.0651 -0.3
119.0605 C7H7N2+ 1 119.0604 0.88
120.0808 C8H10N+ 1 120.0808 0.37
121.0108 C7H5S+ 1 121.0106 0.85
122.006 C6H4NS+ 1 122.0059 0.68
122.0185 C7H6S+ 1 122.0185 0.22
123.0137 C6H5NS+ 1 123.0137 0.15
127.0417 C9H5N+ 1 127.0417 0.55
128.0495 C9H6N+ 1 128.0495 0.03
128.0621 C10H8+ 1 128.0621 0.14
129.0448 C8H5N2+ 1 129.0447 0.89
129.0573 C9H7N+ 1 129.0573 -0.39
130.0402 C7H4N3+ 1 130.04 1.51
130.0653 C9H8N+ 1 130.0651 1.72
131.0603 C8H7N2+ 1 131.0604 -0.34
132.0683 C8H8N2+ 1 132.0682 0.76
133.076 C8H9N2+ 1 133.076 0.11
134.0059 C7H4NS+ 1 134.0059 0.25
134.06 C8H8NO+ 1 134.06 -0.38
136.0216 C7H6NS+ 1 136.0215 0.39
140.0495 C10H6N+ 1 140.0495 0.32
141.0574 C10H7N+ 1 141.0573 0.56
142.0532 C9H6N2+ 1 142.0525 4.51
142.0652 C10H8N+ 1 142.0651 0.8
143.0604 C9H7N2+ 1 143.0604 0.25
143.0729 C10H9N+ 1 143.073 -0.63
144.0559 C8H6N3+ 1 144.0556 1.64
145.0108 C9H5S+ 1 145.0106 0.91
145.0648 C10H9O+ 1 145.0648 -0.22
145.0762 C9H9N2+ 1 145.076 1.48
146.006 C8H4NS+ 1 146.0059 0.91
146.0185 C9H6S+ 1 146.0185 0.32
146.0599 C9H8NO+ 1 146.06 -0.69
147.014 C8H5NS+ 1 147.0137 2.03
147.0553 C8H7N2O+ 1 147.0553 0.01
148.0214 C8H6NS+ 1 148.0215 -0.72
149.0057 C8H5OS+ 1 149.0056 0.99
149.0295 C8H7NS+ 1 149.0294 0.93
150.0135 C8H6OS+ 1 150.0134 0.89
152.0496 C11H6N+ 1 152.0495 0.49
153.0445 C10H5N2+ 1 153.0447 -1.14
153.0574 C11H7N+ 1 153.0573 0.52
154.0527 C10H6N2+ 1 154.0525 0.72
154.0652 C11H8N+ 1 154.0651 0.42
155.0604 C10H7N2+ 1 155.0604 0.23
155.0731 C11H9N+ 1 155.073 1.09
156.0681 C10H8N2+ 1 156.0682 -0.51
157.0524 C10H7NO+ 1 157.0522 0.92
157.0759 C10H9N2+ 1 157.076 -0.86
158.0839 C10H10N2+ 1 158.0838 0.06
159.0264 C10H7S+ 1 159.0263 0.83
160.0219 C9H6NS+ 1 160.0215 1.96
160.0341 C10H8S+ 1 160.0341 0.11
160.0759 C10H10NO+ 1 160.0757 1.25
161.017 C8H5N2S+ 1 161.0168 1.39
162.0371 C9H8NS+ 1 162.0372 -0.84
166.0521 C11H6N2+ 1 166.0525 -2.47
166.0651 C12H8N+ 1 166.0651 -0.03
167.0605 C11H7N2+ 1 167.0604 0.51
167.0725 C12H9N+ 1 167.073 -3
168.0683 C11H8N2+ 1 168.0682 0.6
169.0761 C11H9N2+ 1 169.076 0.39
170.0059 C10H4NS+ 1 170.0059 0.2
170.0601 C11H8NO+ 1 170.06 0.29
170.0711 C10H8N3+ 1 170.0713 -1.02
170.084 C11H10N2+ 1 170.0838 0.94
171.0138 C10H5NS+ 1 171.0137 0.4
171.0553 C10H7N2O+ 1 171.0553 0.24
172.0217 C10H6NS+ 1 172.0215 0.83
173.017 C9H5N2S+ 1 173.0168 1.3
173.0292 C10H7NS+ 1 173.0294 -0.93
174.0248 C9H6N2S+ 1 174.0246 1.15
175.0091 C9H5NOS+ 1 175.0086 2.42
179.0604 C12H7N2+ 1 179.0604 0.36
180.0683 C12H8N2+ 1 180.0682 0.39
181.076 C12H9N2+ 1 181.076 0.08
182.0716 C11H8N3+ 1 182.0713 1.79
182.0839 C12H10N2+ 1 182.0838 0.39
183.0792 C11H9N3+ 1 183.0791 0.55
183.0917 C12H11N2+ 1 183.0917 0.41
184.0216 C11H6NS+ 1 184.0215 0.4
184.0871 C11H10N3+ 1 184.0869 0.69
185.0295 C11H7NS+ 1 185.0294 0.53
185.071 C11H9N2O+ 1 185.0709 0.27
186.0372 C11H8NS+ 1 186.0372 0.13
187.0324 C10H7N2S+ 1 187.0324 -0.14
187.045 C11H9NS+ 1 187.045 -0.01
188.0167 C10H6NOS+ 1 188.0165 1.48
189.0243 C10H7NOS+ 1 189.0243 -0.14
192.068 C13H8N2+ 1 192.0682 -0.94
193.0636 C12H7N3+ 1 193.0634 0.78
193.0762 C13H9N2+ 1 193.076 0.8
194.0714 C12H8N3+ 1 194.0713 0.81
194.084 C13H10N2+ 1 194.0838 0.77
195.0792 C12H9N3+ 1 195.0791 0.72
195.0918 C13H11N2+ 1 195.0917 0.8
196.0212 C12H6NS+ 1 196.0215 -1.92
196.0871 C12H10N3+ 1 196.0869 0.9
196.0995 C13H12N2+ 1 196.0995 0.2
197.0169 C11H5N2S+ 1 197.0168 0.53
197.0293 C12H7NS+ 1 197.0294 -0.11
197.071 C12H9N2O+ 1 197.0709 0.36
197.095 C12H11N3+ 1 197.0947 1.02
197.1074 C13H13N2+ 1 197.1073 0.53
198.0247 C11H6N2S+ 1 198.0246 0.35
199.0329 C11H7N2S+ 1 199.0324 2.33
199.045 C12H9NS+ 1 199.045 0.09
199.0865 C12H11N2O+ 1 199.0866 -0.45
200.0403 C11H8N2S+ 1 200.0403 0.3
200.0529 C12H10NS+ 1 200.0528 0.12
201.048 C11H9N2S+ 1 201.0481 -0.33
202.0326 C11H8NOS+ 1 202.0321 2.27
205.0762 C14H9N2+ 1 205.076 0.81
206.0716 C13H8N3+ 1 206.0713 1.39
206.0838 C14H10N2+ 1 206.0838 -0.19
207.0793 C13H9N3+ 1 207.0791 0.97
207.0913 C14H11N2+ 1 207.0917 -1.66
208.0872 C13H10N3+ 1 208.0869 1.14
209.095 C13H11N3+ 1 209.0947 1.2
210.1028 C13H12N3+ 1 210.1026 1.08
211.0326 C12H7N2S+ 1 211.0324 0.73
212.0404 C12H8N2S+ 1 212.0403 0.61
213.0482 C12H9N2S+ 1 213.0481 0.35
214.056 C12H10N2S+ 1 214.0559 0.32
215.0639 C12H11N2S+ 1 215.0637 0.72
220.0871 C14H10N3+ 1 220.0869 0.62
221.0951 C14H11N3+ 1 221.0947 1.41
221.1064 C15H13N2+ 1 221.1073 -4.05
222.1027 C14H12N3+ 1 222.1026 0.57
223.0326 C13H7N2S+ 1 223.0324 0.83
223.1106 C14H13N3+ 1 223.1104 0.72
224.0405 C13H8N2S+ 1 224.0403 0.93
224.1184 C14H14N3+ 1 224.1182 1.01
225.0483 C13H9N2S+ 1 225.0481 0.73
226.0434 C12H8N3S+ 1 226.0433 0.38
226.056 C13H10N2S+ 1 226.0559 0.31
227.0523 C12H9N3S+ 1 227.0512 4.98
227.0637 C13H11N2S+ 1 227.0637 -0.03
228.059 C12H10N3S+ 1 228.059 0.11
228.0717 C13H12N2S+ 1 228.0716 0.48
229.0437 C12H9N2OS+ 1 229.043 2.79
229.067 C12H11N3S+ 1 229.0668 0.79
229.0789 C13H13N2S+ 1 229.0794 -2.3
233.0947 C15H11N3+ 1 233.0947 -0.25
234.1029 C15H12N3+ 1 234.1026 1.61
237.0482 C14H9N2S+ 1 237.0481 0.44
238.0432 C13H8N3S+ 1 238.0433 -0.73
238.0561 C14H10N2S+ 1 238.0559 0.58
239.0512 C13H9N3S+ 1 239.0512 0.17
239.0639 C14H11N2S+ 1 239.0637 0.44
240.0592 C13H10N3S+ 1 240.059 0.73
241.067 C13H11N3S+ 1 241.0668 0.91
241.0787 C14H13N2S+ 1 241.0794 -3.01
248.1184 C16H14N3+ 1 248.1182 0.87
250.1338 C16H16N3+ 1 250.1339 -0.18
252.0589 C14H10N3S+ 1 252.059 -0.26
253.0667 C14H11N3S+ 1 253.0668 -0.67
254.0748 C14H12N3S+ 1 254.0746 0.77
255.0821 C14H13N3S+ 1 255.0825 -1.37
256.0904 C14H14N3S+ 1 256.0903 0.37
266.0747 C15H12N3S+ 1 266.0746 0.32
280.0905 C16H14N3S+ 1 280.0903 0.7
282.1058 C16H16N3S+ 1 282.1059 -0.69
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
53.0386 229369.2 3
54.0338 66911.2 1
55.0543 283430.5 4
56.0495 846272.7 13
58.0651 4743537.5 76
58.995 914193.1 14
65.0386 1269901.4 20
67.0416 187188.3 3
68.0495 196873.9 3
68.9793 528036.1 8
69.0573 388236.8 6
70.0652 264480.4 4
70.995 1102810.9 17
72.0808 403872.2 6
77.0384 248116.3 3
78.0338 270498.9 4
79.0542 286623.4 4
80.0495 241989.7 3
82.0651 614109.8 9
82.995 303313.6 4
83.0603 82542.9 1
84.0808 5055855 81
85.0106 541840.1 8
85.076 1560934.8 25
89.0385 264933.7 4
90.0338 300040.6 4
91.0543 278703.8 4
92.0495 1502130.4 24
93.0574 163743 2
94.0654 270289.2 4
95.0491 341278.7 5
95.9902 91052.8 1
96.0445 188339 3
97.0107 212635.4 3
99.0916 71426.5 1
101.1074 192543 3
102.0465 233004.8 3
103.0543 156919.7 2
104.0495 1032045.8 16
105.0448 169033.7 2
106.0652 820837.2 13
107.0605 79449.1 1
109.0107 1527342.5 24
110.0059 644367.4 10
111.0264 139096.5 2
115.0543 8196256.5 131
116.0495 913074.9 14
117.0573 1353043.8 21
117.0701 130380.2 2
118.0525 548055.6 8
118.0651 599610.2 9
119.0605 794477.8 12
120.0808 152760.9 2
121.0108 88621 1
122.006 156123.8 2
122.0185 701069.2 11
123.0137 79582.8 1
127.0417 445448.6 7
128.0495 762598.6 12
128.0621 356508.4 5
129.0448 390586.8 6
129.0573 309261.3 4
130.0402 184913.3 2
130.0653 186778.9 2
131.0603 484700 7
132.0683 845422.4 13
133.076 233618.8 3
134.0059 77408.7 1
134.06 323749.2 5
136.0216 263980.7 4
140.0495 1925804 30
141.0574 322223.9 5
142.0532 476482.6 7
142.0652 5987260.5 96
143.0604 1045502 16
143.0729 251146.7 4
144.0559 72102.6 1
145.0108 65088 1
145.0648 136279.2 2
145.0762 137890.8 2
146.006 930027.7 14
146.0185 3728901.5 59
146.0599 304482.5 4
147.014 269188.6 4
147.0553 69361 1
148.0214 388026.2 6
149.0057 153224.3 2
149.0295 83024.7 1
150.0135 419198.3 6
152.0496 740477.3 11
153.0445 488793.5 7
153.0574 1736910.6 27
154.0527 737732.2 11
154.0652 2566609.8 41
155.0604 2479646.2 39
155.0731 226734.1 3
156.0681 335497.9 5
157.0524 167056.2 2
157.0759 163879.7 2
158.0839 141893.6 2
159.0264 345634.9 5
160.0219 300177.7 4
160.0341 453211.9 7
160.0759 600243.8 9
161.017 280300 4
162.0371 164857.8 2
166.0521 63171.4 1
166.0651 216296.7 3
167.0605 1315225 21
167.0725 320669.9 5
168.0683 3916499.8 62
169.0761 28978450 465
170.0059 175522 2
170.0601 954849.4 15
170.0711 68024.2 1
170.084 154810.1 2
171.0138 1792170.8 28
171.0553 179394.2 2
172.0217 374203.8 6
173.017 2050023.1 32
173.0292 1504161.9 24
174.0248 477959.1 7
175.0091 174209.8 2
179.0604 17334250 278
180.0683 15176476 243
181.076 2408022.8 38
182.0716 520910 8
182.0839 1031448.6 16
183.0792 515455.2 8
183.0917 444256.3 7
184.0216 150537.2 2
184.0871 725204.8 11
185.0295 2180816.2 34
185.071 925727.8 14
186.0372 13881647 222
187.0324 405730.7 6
187.045 869389.6 13
188.0167 71568.9 1
189.0243 468926.8 7
192.068 340733.4 5
193.0636 66119.1 1
193.0762 639596.4 10
194.0714 2677087.8 42
194.084 213095.7 3
195.0792 3523079.2 56
195.0918 1502029.2 24
196.0212 366574.5 5
196.0871 1919745.1 30
196.0995 470973.3 7
197.0169 2282865.8 36
197.0293 381429.4 6
197.071 432248.2 6
197.095 283087.5 4
197.1074 247370.5 3
198.0247 62250364 999
199.0329 204585.5 3
199.045 830781.4 13
199.0865 599516.3 9
200.0403 593532 9
200.0529 911001.6 14
201.048 1699982.9 27
202.0326 68902.3 1
205.0762 587214.9 9
206.0716 340903.4 5
206.0838 531879.3 8
207.0793 1840063.6 29
207.0913 246260.6 3
208.0872 1377875.5 22
209.095 521306.9 8
210.1028 85515.1 1
211.0326 5305281.5 85
212.0404 12955222 207
213.0482 5691660.5 91
214.056 1257124.1 20
215.0639 343354.8 5
220.0871 1341675.9 21
221.0951 858156 13
221.1064 129497 2
222.1027 8871759 142
223.0326 166101.4 2
223.1106 803788.1 12
224.0405 988578.9 15
224.1184 1238982.5 19
225.0483 946451.8 15
226.0434 571799 9
226.056 1673613.4 26
227.0523 136210 2
227.0637 1365514.6 21
228.059 910567.9 14
228.0717 238671.8 3
229.0437 62364.1 1
229.067 155251.1 2
229.0789 131309.8 2
233.0947 65316 1
234.1029 305672.2 4
237.0482 395767 6
238.0432 150116.2 2
238.0561 400500.1 6
239.0512 337064.2 5
239.0639 1241505.9 19
240.0592 3185598.8 51
241.067 853123.8 13
241.0787 79239.2 1
248.1184 507291.3 8
250.1338 255881.5 4
252.0589 236873.9 3
253.0667 83278.8 1
254.0748 1268266.5 20
255.0821 273341.4 4
256.0904 2699643 43
266.0747 668157.7 10
280.0905 88131.4 1
282.1058 432295.2 6
//
