ACCESSION: MSBNK-Eawag-EQ369708
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-016r-2900000000-31385611f09d596395e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -0.52
52.0182 C3H2N+ 1 52.0182 0.28
52.0307 C4H4+ 1 52.0308 -1.57
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.74
54.0339 C3H4N+ 1 54.0338 1.01
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 0.61
57.0573 C3H7N+ 1 57.0573 -0.01
57.9872 C2H2S+ 1 57.9872 0.82
58.0651 C3H8N+ 1 58.0651 0.25
58.995 C2H3S+ 1 58.995 0.38
59.9665 COS+ 1 59.9664 1.22
59.9903 CH2NS+ 1 59.9902 1.23
61.0072 C5H+ 1 61.0073 -0.6
62.015 C5H2+ 1 62.0151 -0.99
63.0229 C5H3+ 1 63.0229 -0.1
64.0182 C4H2N+ 1 64.0182 -0.4
64.0308 C5H4+ 1 64.0308 0.91
65.0386 C5H5+ 1 65.0386 0.36
66.0338 C4H4N+ 1 66.0338 -0.24
66.0464 C5H6+ 1 66.0464 -0.02
67.0417 C4H5N+ 1 67.0417 -0.01
68.0495 C4H6N+ 1 68.0495 0.95
68.9793 C3HS+ 1 68.9793 0.04
69.9746 C2NS+ 1 69.9746 -0.52
69.9872 C3H2S+ 1 69.9872 -0.18
70.0652 C4H8N+ 1 70.0651 1.2
70.995 C3H3S+ 1 70.995 -0.11
74.0151 C6H2+ 1 74.0151 -0.16
75.0229 C6H3+ 1 75.0229 -0.35
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.41
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 0.06
78.0464 C6H6+ 1 78.0464 0.24
79.0417 C5H5N+ 1 79.0417 0.12
79.0543 C6H7+ 1 79.0542 0.8
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 -0.14
81.9872 C4H2S+ 1 81.9872 0.34
82.0651 C5H8N+ 1 82.0651 -0.68
82.9951 C4H3S+ 1 82.995 0.63
83.0603 C4H7N2+ 1 83.0604 -0.42
84.0029 C4H4S+ 1 84.0028 1.04
85.0107 C4H5S+ 1 85.0106 0.5
85.0761 C4H9N2+ 1 85.076 0.65
87.0229 C7H3+ 1 87.0229 0.15
88.0183 C6H2N+ 1 88.0182 0.96
88.0308 C7H4+ 1 88.0308 0.32
89.0386 C7H5+ 1 89.0386 0.26
90.0339 C6H4N+ 1 90.0338 0.49
90.0465 C7H6+ 1 90.0464 0.65
91.0417 C6H5N+ 1 91.0417 0.32
91.0543 C7H7+ 1 91.0542 0.59
92.0495 C6H6N+ 1 92.0495 0.48
92.9794 C5HS+ 1 92.9793 0.35
93.0574 C6H7N+ 1 93.0573 0.96
93.9746 C4NS+ 1 93.9746 0.36
93.9873 C5H2S+ 1 93.9872 0.82
94.0415 C6H6O+ 1 94.0413 1.53
94.995 C5H3S+ 1 94.995 0.24
95.0492 C6H7O+ 1 95.0491 0.51
95.9903 C4H2NS+ 1 95.9902 0.24
96.0029 C5H4S+ 1 96.0028 0.6
96.0444 C5H6NO+ 1 96.0444 -0.11
97.0108 C5H5S+ 1 97.0106 1.26
98.0152 C8H2+ 1 98.0151 0.49
99.0229 C8H3+ 1 99.0229 0.24
100.0181 C7H2N+ 1 100.0182 -0.55
100.0308 C8H4+ 1 100.0308 0.48
101.026 C7H3N+ 1 101.026 0.09
101.0386 C8H5+ 1 101.0386 -0.16
102.0339 C7H4N+ 1 102.0338 0.24
102.0464 C8H6+ 1 102.0464 0.47
103.0417 C7H5N+ 1 103.0417 0.09
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 -0.05
105.0448 C6H5N2+ 1 105.0447 0.62
106.9951 C6H3S+ 1 106.995 1.05
108.0028 C6H4S+ 1 108.0028 0.25
109.0107 C6H5S+ 1 109.0106 0.76
110.006 C5H4NS+ 1 110.0059 1.03
113.0386 C9H5+ 1 113.0386 0.21
114.0339 C8H4N+ 1 114.0338 0.65
114.0465 C9H6+ 1 114.0464 0.69
115.0417 C8H5N+ 1 115.0417 0.34
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.38
116.062 C9H8+ 1 116.0621 -0.27
117.0573 C8H7N+ 1 117.0573 0.34
117.9872 C7H2S+ 1 117.9872 0.23
118.0414 C8H6O+ 1 118.0413 0.96
118.0524 C7H6N2+ 1 118.0525 -1.61
118.0652 C8H8N+ 1 118.0651 0.88
118.9951 C7H3S+ 1 118.995 0.95
119.0492 C8H7O+ 1 119.0491 0.75
119.0604 C7H7N2+ 1 119.0604 0.46
120.0029 C7H4S+ 1 120.0028 0.4
120.0209 H4N6S+ 1 120.0213 -3.22
120.0445 C7H6NO+ 1 120.0444 0.91
120.9981 C6H3NS+ 1 120.9981 -0.18
121.0107 C7H5S+ 1 121.0106 0.6
122.0061 C6H4NS+ 1 122.0059 1.59
122.0186 C7H6S+ 1 122.0185 0.63
125.0387 C10H5+ 1 125.0386 0.75
126.0338 C9H4N+ 1 126.0338 0.11
126.0465 C10H6+ 1 126.0464 0.7
127.0417 C9H5N+ 1 127.0417 0.55
127.0542 C10H7+ 1 127.0542 -0.05
128.037 C8H4N2+ 1 128.0369 0.78
128.0495 C9H6N+ 1 128.0495 0.35
128.0621 C10H8+ 1 128.0621 0.14
129.0447 C8H5N2+ 1 129.0447 0.2
129.0573 C9H7N+ 1 129.0573 0.15
130.0401 C7H4N3+ 1 130.04 0.59
130.0652 C9H8N+ 1 130.0651 0.57
131.0605 C8H7N2+ 1 131.0604 0.57
132.003 C8H4S+ 1 132.0028 1.5
132.0444 C8H6NO+ 1 132.0444 0.23
132.057 C9H8O+ 1 132.057 0.56
132.9981 C7H3NS+ 1 132.9981 0.51
133.0522 C8H7NO+ 1 133.0522 -0.19
134.006 C7H4NS+ 1 134.0059 0.7
134.0185 C8H6S+ 1 134.0185 0.35
134.0601 C8H8NO+ 1 134.06 0.3
135.0138 C7H5NS+ 1 135.0137 0.73
136.0217 C7H6NS+ 1 136.0215 1.27
138.0339 C10H4N+ 1 138.0338 0.47
139.0417 C10H5N+ 1 139.0417 0.07
139.0542 C11H7+ 1 139.0542 0.17
140.0495 C10H6N+ 1 140.0495 0.46
141.0451 C9H5N2+ 1 141.0447 2.66
141.0574 C10H7N+ 1 141.0573 0.35
142.0527 C9H6N2+ 1 142.0525 0.85
142.0651 C10H8N+ 1 142.0651 -0.25
143.0492 C10H7O+ 1 143.0491 0.55
143.0605 C9H7N2+ 1 143.0604 1.09
143.0731 C10H9N+ 1 143.073 1.39
143.9905 C8H2NS+ 1 143.9902 2.04
144.003 C9H4S+ 1 144.0028 0.95
144.0445 C9H6NO+ 1 144.0444 1.04
144.0559 C8H6N3+ 1 144.0556 2.06
144.9987 C8H3NS+ 1 144.9981 4.06
145.0107 C9H5S+ 1 145.0106 0.5
145.0648 C10H9O+ 1 145.0648 0.13
146.006 C8H4NS+ 1 146.0059 0.71
146.0185 C9H6S+ 1 146.0185 0.32
146.06 C9H8NO+ 1 146.06 -0.34
147.0138 C8H5NS+ 1 147.0137 0.33
147.055 C8H7N2O+ 1 147.0553 -1.63
148.0218 C8H6NS+ 1 148.0215 1.71
149.0058 C8H5OS+ 1 149.0056 1.86
150.0137 C8H6OS+ 1 150.0134 2.42
150.0466 C12H6+ 1 150.0464 1.46
151.0416 C11H5N+ 1 151.0417 -0.14
152.0496 C11H6N+ 1 152.0495 0.49
153.0448 C10H5N2+ 1 153.0447 0.36
153.0574 C11H7N+ 1 153.0573 0.45
154.0401 C9H4N3+ 1 154.04 0.63
154.0526 C10H6N2+ 1 154.0525 0.52
154.0652 C11H8N+ 1 154.0651 0.42
155.0604 C10H7N2+ 1 155.0604 0.36
156.0686 C10H8N2+ 1 156.0682 2.44
157.0106 C10H5S+ 1 157.0106 -0.49
157.0525 C10H7NO+ 1 157.0522 1.81
157.0765 C10H9N2+ 1 157.076 2.83
158.0186 C10H6S+ 1 158.0185 0.49
158.0478 C9H6N2O+ 1 158.0475 2.06
159.0139 C9H5NS+ 1 159.0137 0.87
159.0264 C10H7S+ 1 159.0263 0.64
159.0555 C9H7N2O+ 1 159.0553 1.01
160.0215 C9H6NS+ 1 160.0215 -0.17
160.0343 C10H8S+ 1 160.0341 0.98
160.076 C10H10NO+ 1 160.0757 1.87
161.0166 C8H5N2S+ 1 161.0168 -1.15
162.0124 C7H4N3S+ 1 162.012 2.13
164.0494 C12H6N+ 1 164.0495 -0.28
165.0449 C11H5N2+ 1 165.0447 1.18
165.0573 C12H7N+ 1 165.0573 -0.06
166.0528 C11H6N2+ 1 166.0525 1.45
166.0649 C12H8N+ 1 166.0651 -1.48
167.0605 C11H7N2+ 1 167.0604 0.87
167.0726 C12H9N+ 1 167.073 -2.1
168.0683 C11H8N2+ 1 168.0682 0.42
169.011 C11H5S+ 1 169.0106 1.79
169.0646 C12H9O+ 1 169.0648 -1.31
169.0761 C11H9N2+ 1 169.076 0.45
170.006 C10H4NS+ 1 170.0059 0.37
170.0601 C11H8NO+ 1 170.06 0.47
171.0138 C10H5NS+ 1 171.0137 0.52
171.0553 C10H7N2O+ 1 171.0553 0.06
172.0216 C10H6NS+ 1 172.0215 0.19
173.017 C9H5N2S+ 1 173.0168 1.07
173.0294 C10H7NS+ 1 173.0294 0.34
174.0246 C9H6N2S+ 1 174.0246 -0.23
175.0089 C9H5NOS+ 1 175.0086 1.51
177.0448 C12H5N2+ 1 177.0447 0.48
177.0574 C13H7N+ 1 177.0573 0.28
178.0528 C12H6N2+ 1 178.0525 1.52
178.0653 C13H8N+ 1 178.0651 0.92
179.0605 C12H7N2+ 1 179.0604 0.53
180.0557 C11H6N3+ 1 180.0556 0.48
180.0677 C12H8N2+ 1 180.0682 -3
181.0639 C11H7N3+ 1 181.0634 2.27
181.0762 C12H9N2+ 1 181.076 1.19
182.0717 C11H8N3+ 1 182.0713 2.07
182.0839 C12H10N2+ 1 182.0838 0.55
183.014 C11H5NS+ 1 183.0137 1.79
184.0216 C11H6NS+ 1 184.0215 0.56
185.0166 C10H5N2S+ 1 185.0168 -0.89
185.0294 C11H7NS+ 1 185.0294 0.42
185.071 C11H9N2O+ 1 185.0709 0.11
186.0366 C11H8NS+ 1 186.0372 -3.48
187.0323 C10H7N2S+ 1 187.0324 -0.62
189.0243 C10H7NOS+ 1 189.0243 0.18
191.0606 C13H7N2+ 1 191.0604 0.92
192.0681 C13H8N2+ 1 192.0682 -0.47
193.0636 C12H7N3+ 1 193.0634 0.78
193.0763 C13H9N2+ 1 193.076 1.32
194.0714 C12H8N3+ 1 194.0713 0.55
194.0837 C13H10N2+ 1 194.0838 -0.98
195.0794 C12H9N3+ 1 195.0791 1.65
195.0919 C13H11N2+ 1 195.0917 1.36
196.0218 C12H6NS+ 1 196.0215 1.19
196.0867 C12H10N3+ 1 196.0869 -0.89
197.017 C11H5N2S+ 1 197.0168 0.78
198.0247 C11H6N2S+ 1 198.0246 0.55
198.037 C12H8NS+ 1 198.0372 -1.09
199.0328 C11H7N2S+ 1 199.0324 1.58
199.0457 C12H9NS+ 1 199.045 3.56
200.0407 C11H8N2S+ 1 200.0403 2.2
202.032 C11H8NOS+ 1 202.0321 -0.75
203.0604 C14H7N2+ 1 203.0604 0.08
205.0765 C14H9N2+ 1 205.076 2.46
206.0715 C13H8N3+ 1 206.0713 1
206.0837 C14H10N2+ 1 206.0838 -0.63
207.0793 C13H9N3+ 1 207.0791 0.83
208.0871 C13H10N3+ 1 208.0869 1.04
210.0249 C12H6N2S+ 1 210.0246 1.14
211.0326 C12H7N2S+ 1 211.0324 0.68
212.0406 C12H8N2S+ 1 212.0403 1.36
213.0481 C12H9N2S+ 1 213.0481 0.02
218.0719 C14H8N3+ 1 218.0713 3.1
219.0797 C14H9N3+ 1 219.0791 2.97
220.0869 C14H10N3+ 1 220.0869 -0.11
221.0948 C14H11N3+ 1 221.0947 0.32
222.1028 C14H12N3+ 1 222.1026 0.88
223.0329 C13H7N2S+ 1 223.0324 2.26
224.0403 C13H8N2S+ 1 224.0403 0.31
225.0482 C13H9N2S+ 1 225.0481 0.69
237.0485 C14H9N2S+ 1 237.0481 1.87
238.0438 C13H8N3S+ 1 238.0433 1.95
PK$NUM_PEAK: 255
PK$PEAK: m/z int. rel.int.
50.0151 930859.2 40
51.0229 662577.1 28
52.0182 250425.4 10
52.0307 36678.6 1
53.0022 403914.9 17
53.0386 1164043 50
53.9975 47478.2 2
54.0339 155559.6 6
55.0179 73717 3
56.0495 661742.9 28
57.0573 141928.5 6
57.9872 418331.5 18
58.0651 1566427.2 67
58.995 2298495.2 99
59.9665 246305 10
59.9903 139571.9 6
61.0072 62414.5 2
62.015 423316.2 18
63.0229 1658485.8 71
64.0182 482672.6 20
64.0308 155810.5 6
65.0386 7422489 321
66.0338 139399.6 6
66.0464 316992.1 13
67.0417 327278.9 14
68.0495 209421.7 9
68.9793 5177665 224
69.9746 537460.4 23
69.9872 373472.9 16
70.0652 71081 3
70.995 944315.4 40
74.0151 702707.9 30
75.0229 2912411.5 126
76.0181 539985.2 23
76.0307 983899.6 42
77.0385 1567781 68
78.0338 881280.1 38
78.0464 511190.8 22
79.0417 211638.2 9
79.0543 153253.3 6
80.0495 285319.2 12
81.0335 192856.5 8
81.9872 418652.6 18
82.0651 60004.2 2
82.9951 232443.1 10
83.0603 54228.7 2
84.0029 63571.8 2
85.0107 209609.1 9
85.0761 165695.9 7
87.0229 347291.5 15
88.0183 260695.4 11
88.0308 615963.5 26
89.0386 7103200 308
90.0339 888222.4 38
90.0465 1536179.6 66
91.0417 638984.4 27
91.0543 1105133 47
92.0495 742335.5 32
92.9794 258822.9 11
93.0574 133621.5 5
93.9746 250554.2 10
93.9873 135973.6 5
94.0415 43122.4 1
94.995 257095.9 11
95.0492 2704643.8 117
95.9903 1353657 58
96.0029 504383.8 21
96.0444 477814.3 20
97.0108 137853 5
98.0152 150631.5 6
99.0229 1096744.5 47
100.0181 396322.1 17
100.0308 777791.6 33
101.026 191092.8 8
101.0386 482366.8 20
102.0339 1173740.9 50
102.0464 10727677 465
103.0417 922285.7 40
103.0543 268882.5 11
104.0495 633806.9 27
105.0448 2070211.1 89
106.9951 153797.4 6
108.0028 922148.2 39
109.0107 3077107.8 133
110.006 64256.9 2
113.0386 2169281.2 94
114.0339 1941421.6 84
114.0465 899472.6 39
115.0417 1431879.1 62
115.0543 23031900 999
116.0495 4420863.5 191
116.062 416012.4 18
117.0573 1590604.5 68
117.9872 147101.7 6
118.0414 305882.6 13
118.0524 240891.5 10
118.0652 184799.1 8
118.9951 290401.2 12
119.0492 432274.6 18
119.0604 242588.3 10
120.0029 584241.8 25
120.0209 31868.8 1
120.0445 429180 18
120.9981 146987.8 6
121.0107 406150.2 17
122.0061 257917 11
122.0186 527444.8 22
125.0387 3322851 144
126.0338 557610.1 24
126.0465 3007539.8 130
127.0417 11371418 493
127.0542 1201533.6 52
128.037 198010.3 8
128.0495 2263975.2 98
128.0621 542775.2 23
129.0447 2643928 114
129.0573 531768.4 23
130.0401 2095749.6 90
130.0652 246847.4 10
131.0605 285087 12
132.003 34940.7 1
132.0444 75634.3 3
132.057 444631.8 19
132.9981 224755.2 9
133.0522 191011.1 8
134.006 479205.2 20
134.0185 358500.6 15
134.0601 422878.8 18
135.0138 137242.3 5
136.0217 179825.8 7
138.0339 283672 12
139.0417 138096.8 5
139.0542 361731.2 15
140.0495 10981236 476
141.0451 334583.5 14
141.0574 2854533.8 123
142.0527 3062084.2 132
142.0651 1166358.2 50
143.0492 600001.6 26
143.0605 648760.5 28
143.0731 150075.9 6
143.9905 42855 1
144.003 417332.5 18
144.0445 196709.4 8
144.0559 45814.2 1
144.9987 334407.2 14
145.0107 3619991 157
145.0648 841236 36
146.006 2325584 100
146.0185 3317157.5 143
146.06 502405.4 21
147.0138 181776.4 7
147.055 74816.8 3
148.0218 58045.7 2
149.0058 211708.4 9
150.0137 263790.1 11
150.0466 53196.4 2
151.0416 623728.5 27
152.0496 3182019.2 138
153.0448 3844278.2 166
153.0574 1922243.6 83
154.0401 1022729.8 44
154.0526 1408292.9 61
154.0652 1921579.6 83
155.0604 3076090.8 133
156.0686 164765.8 7
157.0106 77271.6 3
157.0525 266104.9 11
157.0765 45721.3 1
158.0186 700915.1 30
158.0478 69415.4 3
159.0139 357428.5 15
159.0264 392741.5 17
159.0555 181973.3 7
160.0215 182069.9 7
160.0343 252370.1 10
160.076 77484.6 3
161.0166 133283.7 5
162.0124 41762.2 1
164.0494 244456.1 10
165.0449 472752.5 20
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//
