ACCESSION: MSBNK-Eawag-EQ369707
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-016s-1900000000-e42d4a0f475a2a9845c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.23
51.0229 C4H3+ 1 51.0229 -0.32
52.0182 C3H2N+ 1 52.0182 0.66
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.63
54.0338 C3H4N+ 1 54.0338 -0.66
55.0542 C4H7+ 1 55.0542 -0.67
56.0495 C3H6N+ 1 56.0495 -0.1
57.0573 C3H7N+ 1 57.0573 0.69
57.9871 C2H2S+ 1 57.9872 -0.56
58.0651 C3H8N+ 1 58.0651 0.07
58.995 C2H3S+ 1 58.995 0.21
59.9665 COS+ 1 59.9664 1.88
59.9902 CH2NS+ 1 59.9902 -0.44
63.0228 C5H3+ 1 63.0229 -2.48
64.0181 C4H2N+ 1 64.0182 -1.18
64.0306 C5H4+ 1 64.0308 -2.84
65.0386 C5H5+ 1 65.0386 0.05
66.0338 C4H4N+ 1 66.0338 -0.99
66.0464 C5H6+ 1 66.0464 0.28
67.0417 C4H5N+ 1 67.0417 0.14
68.0494 C4H6N+ 1 68.0495 -0.52
68.9793 C3HS+ 1 68.9793 -0.4
69.0573 C4H7N+ 1 69.0573 0.14
69.9746 C2NS+ 1 69.9746 -0.52
69.9872 C3H2S+ 1 69.9872 0.25
70.0652 C4H8N+ 1 70.0651 0.35
70.995 C3H3S+ 1 70.995 -0.53
72.0807 C4H10N+ 1 72.0808 -0.63
74.015 C6H2+ 1 74.0151 -1.78
75.0228 C6H3+ 1 75.0229 -1.42
76.0181 C5H2N+ 1 76.0182 -1.12
76.0307 C6H4+ 1 76.0308 -1.07
77.0385 C6H5+ 1 77.0386 -1.25
78.0338 C5H4N+ 1 78.0338 -0.46
78.0464 C6H6+ 1 78.0464 -0.28
79.0417 C5H5N+ 1 79.0417 0.12
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -1.07
81.0334 C5H5O+ 1 81.0335 -0.76
81.9871 C4H2S+ 1 81.9872 -1.37
82.0651 C5H8N+ 1 82.0651 -0.19
82.995 C4H3S+ 1 82.995 -0.45
84.0028 C4H4S+ 1 84.0028 -0.74
84.0808 C5H10N+ 1 84.0808 -0.07
85.0107 C4H5S+ 1 85.0106 0.5
85.076 C4H9N2+ 1 85.076 -0.88
88.0308 C7H4+ 1 88.0308 0.32
89.0386 C7H5+ 1 89.0386 -0.19
90.0339 C6H4N+ 1 90.0338 0.72
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 -0.01
91.0542 C7H7+ 1 91.0542 -0.18
92.0495 C6H6N+ 1 92.0495 -0.06
93.0573 C6H7N+ 1 93.0573 0.32
93.9743 C4NS+ 1 93.9746 -3.37
94.0649 C6H8N+ 1 94.0651 -2.19
95.0491 C6H7O+ 1 95.0491 -0.22
95.9902 C4H2NS+ 1 95.9902 -0.17
96.0028 C5H4S+ 1 96.0028 -0.34
96.0444 C5H6NO+ 1 96.0444 -0.31
97.0107 C5H5S+ 1 97.0106 0.54
99.023 C8H3+ 1 99.0229 1.05
100.0307 C8H4+ 1 100.0308 -0.82
101.0386 C8H5+ 1 101.0386 -0.07
102.0337 C7H4N+ 1 102.0338 -1.33
102.0464 C8H6+ 1 102.0464 0.08
103.0416 C7H5N+ 1 103.0417 -0.68
103.0542 C8H7+ 1 103.0542 0.13
104.0494 C7H6N+ 1 104.0495 -0.34
105.0447 C6H5N2+ 1 105.0447 0.05
106.0652 C7H8N+ 1 106.0651 0.23
106.9948 C6H3S+ 1 106.995 -1.94
108.0028 C6H4S+ 1 108.0028 -0.02
109.0107 C6H5S+ 1 109.0106 0.21
110.006 C5H4NS+ 1 110.0059 0.58
111.0263 C6H7S+ 1 111.0263 0.47
113.0386 C9H5+ 1 113.0386 0.21
114.034 C8H4N+ 1 114.0338 1.27
114.0463 C9H6+ 1 114.0464 -0.72
115.0542 C9H7+ 1 115.0542 0.2
116.0495 C8H6N+ 1 116.0495 -0.13
116.0618 C9H8+ 1 116.0621 -2.51
117.0573 C8H7N+ 1 117.0573 -0.26
117.0698 C9H9+ 1 117.0699 -0.91
118.0413 C8H6O+ 1 118.0413 -0.22
118.0525 C7H6N2+ 1 118.0525 -0.59
118.065 C8H8N+ 1 118.0651 -0.98
119.0491 C8H7O+ 1 119.0491 -0.68
119.0604 C7H7N2+ 1 119.0604 0.13
120.0028 C7H4S+ 1 120.0028 -0.6
120.0443 C7H6NO+ 1 120.0444 -0.42
120.998 C6H3NS+ 1 120.9981 -0.34
121.0108 C7H5S+ 1 121.0106 1.42
122.0059 C6H4NS+ 1 122.0059 0.36
122.0185 C7H6S+ 1 122.0185 0.06
123.0135 C6H5NS+ 1 123.0137 -1.72
124.0215 C6H6NS+ 1 124.0215 -0.78
125.0386 C10H5+ 1 125.0386 0.35
126.0339 C9H4N+ 1 126.0338 0.27
126.0464 C10H6+ 1 126.0464 0.3
127.0417 C9H5N+ 1 127.0417 0.15
127.0542 C10H7+ 1 127.0542 -0.45
128.0495 C9H6N+ 1 128.0495 0.03
128.062 C10H8+ 1 128.0621 -0.09
129.0447 C8H5N2+ 1 129.0447 -0.04
129.0573 C9H7N+ 1 129.0573 0.15
130.04 C7H4N3+ 1 130.04 0.51
130.0652 C9H8N+ 1 130.0651 0.65
131.0605 C8H7N2+ 1 131.0604 0.57
132.0445 C8H6NO+ 1 132.0444 1.06
132.057 C9H8O+ 1 132.057 0.41
132.0682 C8H8N2+ 1 132.0682 -0.38
132.9978 C7H3NS+ 1 132.9981 -1.89
133.0521 C8H7NO+ 1 133.0522 -0.79
133.076 C8H9N2+ 1 133.076 -0.11
134.0058 C7H4NS+ 1 134.0059 -0.8
134.0185 C8H6S+ 1 134.0185 0.06
134.06 C8H8NO+ 1 134.06 -0.38
135.0137 C7H5NS+ 1 135.0137 0.06
136.0216 C7H6NS+ 1 136.0215 0.17
137.0171 C6H5N2S+ 1 137.0168 2
139.0416 C10H5N+ 1 139.0417 -0.15
139.0543 C11H7+ 1 139.0542 0.24
140.0495 C10H6N+ 1 140.0495 0.25
141.0446 C9H5N2+ 1 141.0447 -0.67
141.0573 C10H7N+ 1 141.0573 -0.29
142.0527 C9H6N2+ 1 142.0525 1.06
142.0652 C10H8N+ 1 142.0651 0.38
143.0489 C10H7O+ 1 143.0491 -1.55
143.0605 C9H7N2+ 1 143.0604 0.53
143.0729 C10H9N+ 1 143.073 -0.63
144.0029 C9H4S+ 1 144.0028 0.4
144.0443 C9H6NO+ 1 144.0444 -0.77
144.056 C8H6N3+ 1 144.0556 2.75
144.9982 C8H3NS+ 1 144.9981 1.09
145.0106 C9H5S+ 1 145.0106 0.02
145.0648 C10H9O+ 1 145.0648 -0.01
145.0761 C9H9N2+ 1 145.076 0.52
146.006 C8H4NS+ 1 146.0059 0.91
146.0185 C9H6S+ 1 146.0185 0.05
146.06 C9H8NO+ 1 146.06 -0.14
147.0138 C8H5NS+ 1 147.0137 0.26
147.0553 C8H7N2O+ 1 147.0553 -0.2
148.0215 C8H6NS+ 1 148.0215 -0.25
149.0055 C8H5OS+ 1 149.0056 -0.15
149.0169 C7H5N2S+ 1 149.0168 0.77
149.0296 C8H7NS+ 1 149.0294 1.73
150.0135 C8H6OS+ 1 150.0134 0.42
151.0417 C11H5N+ 1 151.0417 0.06
152.0495 C11H6N+ 1 152.0495 0.29
153.0448 C10H5N2+ 1 153.0447 0.36
153.0573 C11H7N+ 1 153.0573 0.06
154.04 C9H4N3+ 1 154.04 0.04
154.0526 C10H6N2+ 1 154.0525 0.13
154.0651 C11H8N+ 1 154.0651 -0.04
155.0604 C10H7N2+ 1 155.0604 0.03
156.0682 C10H8N2+ 1 156.0682 -0.32
157.0524 C10H7NO+ 1 157.0522 1.49
157.076 C10H9N2+ 1 157.076 0.1
158.0186 C10H6S+ 1 158.0185 0.68
158.0474 C9H6N2O+ 1 158.0475 -0.28
159.0137 C9H5NS+ 1 159.0137 -0.32
159.026 C10H7S+ 1 159.0263 -1.93
159.0554 C9H7N2O+ 1 159.0553 0.57
160.0218 C9H6NS+ 1 160.0215 1.33
160.0341 C10H8S+ 1 160.0341 -0.02
160.0757 C10H10NO+ 1 160.0757 0.37
161.0168 C8H5N2S+ 1 161.0168 -0.22
162.0125 C7H4N3S+ 1 162.012 3.06
162.0373 C9H8NS+ 1 162.0372 0.39
165.0449 C11H5N2+ 1 165.0447 1.18
165.057 C12H7N+ 1 165.0573 -1.64
166.0526 C11H6N2+ 1 166.0525 0.36
166.0648 C12H8N+ 1 166.0651 -1.84
167.0604 C11H7N2+ 1 167.0604 0.21
167.0727 C12H9N+ 1 167.073 -1.44
168.0682 C11H8N2+ 1 168.0682 0.24
169.076 C11H9N2+ 1 169.076 0.09
170.0059 C10H4NS+ 1 170.0059 -0.04
170.0601 C11H8NO+ 1 170.06 0.12
171.0137 C10H5NS+ 1 171.0137 0.17
171.0551 C10H7N2O+ 1 171.0553 -0.93
172.0215 C10H6NS+ 1 172.0215 0.02
173.0169 C9H5N2S+ 1 173.0168 0.72
173.0292 C10H7NS+ 1 173.0294 -0.99
174.0247 C9H6N2S+ 1 174.0246 0.4
175.0087 C9H5NOS+ 1 175.0086 0.25
177.0569 C13H7N+ 1 177.0573 -2.49
178.0528 C12H6N2+ 1 178.0525 1.35
178.0653 C13H8N+ 1 178.0651 0.98
179.0604 C12H7N2+ 1 179.0604 0.09
180.0558 C11H6N3+ 1 180.0556 0.81
180.0681 C12H8N2+ 1 180.0682 -0.72
181.0633 C11H7N3+ 1 181.0634 -1.1
181.076 C12H9N2+ 1 181.076 -0.08
182.0715 C11H8N3+ 1 182.0713 1.41
182.0839 C12H10N2+ 1 182.0838 0.22
183.014 C11H5NS+ 1 183.0137 1.3
183.0794 C11H9N3+ 1 183.0791 1.75
183.0917 C12H11N2+ 1 183.0917 0.41
184.0216 C11H6NS+ 1 184.0215 0.24
184.0873 C11H10N3+ 1 184.0869 1.77
185.0163 C10H5N2S+ 1 185.0168 -2.46
185.0294 C11H7NS+ 1 185.0294 0.1
185.0711 C11H9N2O+ 1 185.0709 0.81
186.0368 C11H8NS+ 1 186.0372 -2.19
187.0325 C10H7N2S+ 1 187.0324 0.18
187.045 C11H9NS+ 1 187.045 -0.06
188.0164 C10H6NOS+ 1 188.0165 -0.27
189.0242 C10H7NOS+ 1 189.0243 -0.46
191.06 C13H7N2+ 1 191.0604 -1.96
192.0683 C13H8N2+ 1 192.0682 0.31
193.0636 C12H7N3+ 1 193.0634 0.78
193.076 C13H9N2+ 1 193.076 -0.28
194.0714 C12H8N3+ 1 194.0713 0.55
195.0791 C12H9N3+ 1 195.0791 -0.15
195.0917 C13H11N2+ 1 195.0917 0.18
196.0217 C12H6NS+ 1 196.0215 0.94
196.087 C12H10N3+ 1 196.0869 0.24
197.0169 C11H5N2S+ 1 197.0168 0.38
197.0709 C12H9N2O+ 1 197.0709 -0.1
198.0247 C11H6N2S+ 1 198.0246 0.25
199.0326 C11H7N2S+ 1 199.0324 0.57
199.0452 C12H9NS+ 1 199.045 1.1
199.0866 C12H11N2O+ 1 199.0866 -0.15
200.0404 C11H8N2S+ 1 200.0403 0.6
200.0528 C12H10NS+ 1 200.0528 -0.38
201.0482 C11H9N2S+ 1 201.0481 0.72
202.0319 C11H8NOS+ 1 202.0321 -1.19
203.0599 C14H7N2+ 1 203.0604 -2.19
205.0762 C14H9N2+ 1 205.076 0.9
206.0712 C13H8N3+ 1 206.0713 -0.16
206.084 C14H10N2+ 1 206.0838 0.63
207.0792 C13H9N3+ 1 207.0791 0.34
208.0871 C13H10N3+ 1 208.0869 0.7
209.0952 C13H11N3+ 1 209.0947 1.97
210.0245 C12H6N2S+ 1 210.0246 -0.53
210.037 C13H8NS+ 1 210.0372 -0.84
210.1026 C13H12N3+ 1 210.1026 0.08
211.0325 C12H7N2S+ 1 211.0324 0.3
212.0403 C12H8N2S+ 1 212.0403 0.04
213.0481 C12H9N2S+ 1 213.0481 0.16
214.0558 C12H10N2S+ 1 214.0559 -0.33
218.0716 C14H8N3+ 1 218.0713 1.5
219.0792 C14H9N3+ 1 219.0791 0.42
220.0871 C14H10N3+ 1 220.0869 0.57
221.0949 C14H11N3+ 1 221.0947 0.5
222.1026 C14H12N3+ 1 222.1026 0.21
223.0325 C13H7N2S+ 1 223.0324 0.02
224.0405 C13H8N2S+ 1 224.0403 1.07
225.048 C13H9N2S+ 1 225.0481 -0.29
226.0432 C12H8N3S+ 1 226.0433 -0.55
226.0558 C13H10N2S+ 1 226.0559 -0.36
227.0637 C13H11N2S+ 1 227.0637 -0.29
228.0588 C12H10N3S+ 1 228.059 -0.99
232.0867 C15H10N3+ 1 232.0869 -0.79
233.0952 C15H11N3+ 1 233.0947 2.06
237.0481 C14H9N2S+ 1 237.0481 -0.15
238.0434 C13H8N3S+ 1 238.0433 0.15
238.0559 C14H10N2S+ 1 238.0559 -0.26
239.0511 C13H9N3S+ 1 239.0512 -0.5
239.0636 C14H11N2S+ 1 239.0637 -0.48
240.059 C13H10N3S+ 1 240.059 -0.1
252.0586 C14H10N3S+ 1 252.059 -1.65
254.0746 C14H12N3S+ 1 254.0746 -0.1
266.075 C15H12N3S+ 1 266.0746 1.37
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
50.0151 324933.2 13
51.0229 293376.5 12
52.0182 136982.9 5
53.0022 55709.6 2
53.0386 821802.8 34
54.0338 195769.2 8
55.0542 81973.8 3
56.0495 926530.4 38
57.0573 74104.6 3
57.9871 160513 6
58.0651 2948894 123
58.995 1589747.6 66
59.9665 53211.1 2
59.9902 58846.6 2
63.0228 434544.7 18
64.0181 274929 11
64.0306 42469.8 1
65.0386 4143547 173
66.0338 87516.7 3
66.0464 87989.2 3
67.0417 380047 15
68.0494 190967.5 7
68.9793 2165135 90
69.0573 246844.8 10
69.9746 250152.2 10
69.9872 259629.9 10
70.0652 273434.7 11
70.995 1191395.8 49
72.0807 146073.1 6
74.015 48226.3 2
75.0228 508173.6 21
76.0181 65186.8 2
76.0307 75520.7 3
77.0385 865110.2 36
78.0338 468570.5 19
78.0464 181466.4 7
79.0417 62121 2
79.0542 197643.5 8
80.0494 380131.7 15
81.0334 86014.8 3
81.9871 46252.6 1
82.0651 271371.5 11
82.995 527308.6 22
84.0028 59506.2 2
84.0808 489337.9 20
85.0107 488343.2 20
85.076 763578 31
88.0308 48032.8 2
89.0386 1798621.5 75
90.0339 567567.2 23
90.0464 559151.1 23
91.0417 213562.8 8
91.0542 756928.9 31
92.0495 1007235.2 42
93.0573 200283.7 8
93.9743 47249.6 1
94.0649 72616.3 3
95.0491 1295045.1 54
95.9902 942699.9 39
96.0028 221938.2 9
96.0444 468416.1 19
97.0107 183826.9 7
99.023 148319.5 6
100.0307 76030.8 3
101.0386 216091.6 9
102.0337 478384.2 20
102.0464 4545886 190
103.0416 406867.1 17
103.0542 326792.9 13
104.0494 1033839.7 43
105.0447 1180473 49
106.0652 237987.7 9
106.9948 42224.1 1
108.0028 502858.6 21
109.0107 3843914 160
110.006 245642.6 10
111.0263 54446.5 2
113.0386 373367.4 15
114.034 534543.9 22
114.0463 331967.1 13
115.0542 23883308 999
116.0495 3437459.2 143
116.0618 275543.9 11
117.0573 1749731 73
117.0698 168646.7 7
118.0413 59685.1 2
118.0525 442242.5 18
118.065 424689.8 17
119.0491 168052.1 7
119.0604 375001.2 15
120.0028 388725.2 16
120.0443 167604.2 7
120.998 235794.7 9
121.0108 361517.1 15
122.0059 439328.8 18
122.0185 1722010 72
123.0135 41676.9 1
124.0215 47603.7 1
125.0386 1054213.2 44
126.0339 61185 2
126.0464 1133187.1 47
127.0417 6078900.5 254
127.0542 704710.9 29
128.0495 2347870.8 98
128.062 689866.6 28
129.0447 1494990.6 62
129.0573 633901.9 26
130.04 959226.8 40
130.0652 357765.8 14
131.0605 493208.4 20
132.0445 40621.1 1
132.057 77549.9 3
132.0682 244976.5 10
132.9978 60846.2 2
133.0521 47842.5 2
133.076 39574.2 1
134.0058 375610.3 15
134.0185 203997 8
134.06 371746.2 15
135.0137 67791.7 2
136.0216 438652.4 18
137.0171 55533.6 2
139.0416 41224.2 1
139.0543 229800.5 9
140.0495 6780097 283
141.0446 240446.2 10
141.0573 2135038.5 89
142.0527 2400859.5 100
142.0652 4865902.5 203
143.0489 182535.5 7
143.0605 1859106 77
143.0729 190483 7
144.0029 200179 8
144.0443 152047.2 6
144.056 58205.1 2
144.9982 244392.2 10
145.0106 1261762.9 52
145.0648 655373.2 27
145.0761 68546.4 2
146.006 3101617.2 129
146.0185 9538761 398
146.06 669848.7 28
147.0138 621610.8 26
147.0553 77190.3 3
148.0215 325897.2 13
149.0055 291911.5 12
149.0169 35694.4 1
149.0296 54407.9 2
150.0135 795891.3 33
151.0417 196367.1 8
152.0495 2106095.8 88
153.0448 2069899 86
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//
