ACCESSION: MSBNK-Eawag-EQ369709
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-016r-6900000000-2c3db6e4b361b9bca993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.46
52.0182 C3H2N+ 1 52.0182 0.28
52.0308 C4H4+ 1 52.0308 0.55
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.82
53.9975 C2NO+ 1 53.9974 0.37
54.0339 C3H4N+ 1 54.0338 0.64
55.0179 C3H3O+ 1 55.0178 0.34
56.0495 C3H6N+ 1 56.0495 -0.1
57.9872 C2H2S+ 1 57.9872 -0.04
58.0651 C3H8N+ 1 58.0651 -0.1
58.995 C2H3S+ 1 58.995 0.04
59.9665 COS+ 1 59.9664 0.22
59.9903 CH2NS+ 1 59.9902 0.06
61.0073 C5H+ 1 61.0073 0.06
62.0151 C5H2+ 1 62.0151 -0.35
63.0229 C5H3+ 1 63.0229 0.06
64.0182 C4H2N+ 1 64.0182 0.07
64.0308 C5H4+ 1 64.0308 0.44
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.28
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 0.19
69.9872 C3H2S+ 1 69.9872 -0.04
70.995 C3H3S+ 1 70.995 0.03
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.35
76.0181 C5H2N+ 1 76.0182 -0.6
76.0307 C6H4+ 1 76.0308 -0.81
77.0385 C6H5+ 1 77.0386 -0.73
78.0338 C5H4N+ 1 78.0338 -0.33
78.0464 C6H6+ 1 78.0464 -0.41
79.0417 C5H5N+ 1 79.0417 0.37
79.0543 C6H7+ 1 79.0542 0.67
80.0494 C5H6N+ 1 80.0495 -0.57
81.0335 C5H5O+ 1 81.0335 0.6
81.9872 C4H2S+ 1 81.9872 -0.15
82.9949 C4H3S+ 1 82.995 -1.42
83.0605 C4H7N2+ 1 83.0604 1.39
85.0107 C4H5S+ 1 85.0106 0.73
85.0761 C4H9N2+ 1 85.076 0.53
87.0229 C7H3+ 1 87.0229 0.04
88.0182 C6H2N+ 1 88.0182 0.05
88.0308 C7H4+ 1 88.0308 0.32
89.0386 C7H5+ 1 89.0386 0.04
90.0339 C6H4N+ 1 90.0338 0.49
90.0464 C7H6+ 1 90.0464 0.43
91.0417 C6H5N+ 1 91.0417 0.43
91.0542 C7H7+ 1 91.0542 0.26
92.0496 C6H6N+ 1 92.0495 1.24
92.9794 C5HS+ 1 92.9793 0.57
93.9746 C4NS+ 1 93.9746 0.14
93.9872 C5H2S+ 1 93.9872 0.61
94.0414 C6H6O+ 1 94.0413 1.1
94.995 C5H3S+ 1 94.995 -0.39
95.0492 C6H7O+ 1 95.0491 0.3
95.9902 C4H2NS+ 1 95.9902 -0.17
96.0028 C5H4S+ 1 96.0028 -0.03
96.0445 C5H6NO+ 1 96.0444 1.14
97.0106 C5H5S+ 1 97.0106 -0.39
98.0151 C8H2+ 1 98.0151 -0.02
99.0229 C8H3+ 1 99.0229 0.14
100.0181 C7H2N+ 1 100.0182 -0.35
100.0307 C8H4+ 1 100.0308 -0.02
101.0261 C7H3N+ 1 101.026 0.79
101.0386 C8H5+ 1 101.0386 0.53
102.0339 C7H4N+ 1 102.0338 0.44
102.0464 C8H6+ 1 102.0464 0.18
103.0417 C7H5N+ 1 103.0417 0.19
103.0542 C8H7+ 1 103.0542 0.13
104.0496 C7H6N+ 1 104.0495 1.29
105.0448 C6H5N2+ 1 105.0447 0.34
106.9949 C6H3S+ 1 106.995 -0.72
108.0029 C6H4S+ 1 108.0028 0.35
109.0107 C6H5S+ 1 109.0106 0.21
113.0386 C9H5+ 1 113.0386 0.12
114.0339 C8H4N+ 1 114.0338 0.48
114.0464 C9H6+ 1 114.0464 0.25
115.0417 C8H5N+ 1 115.0417 0.43
115.0543 C9H7+ 1 115.0542 0.38
116.0495 C8H6N+ 1 116.0495 0.12
116.0622 C9H8+ 1 116.0621 0.93
117.0573 C8H7N+ 1 117.0573 -0.35
117.9871 C7H2S+ 1 117.9872 -0.19
118.0413 C8H6O+ 1 118.0413 0.03
118.0526 C7H6N2+ 1 118.0525 0.34
118.995 C7H3S+ 1 118.995 -0.06
119.0492 C8H7O+ 1 119.0491 0.66
119.0605 C7H7N2+ 1 119.0604 0.97
120.0028 C7H4S+ 1 120.0028 -0.27
120.0207 H4N6S+ 1 120.0213 -4.47
120.0445 C7H6NO+ 1 120.0444 0.66
121.0108 C7H5S+ 1 121.0106 1.01
122.0059 C6H4NS+ 1 122.0059 0.27
125.0387 C10H5+ 1 125.0386 0.59
126.0339 C9H4N+ 1 126.0338 0.75
126.0464 C10H6+ 1 126.0464 0.3
127.0417 C9H5N+ 1 127.0417 0.31
127.0542 C10H7+ 1 127.0542 -0.45
128.0369 C8H4N2+ 1 128.0369 0
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 -0.16
130.04 C7H4N3+ 1 130.04 0.28
130.0653 C9H8N+ 1 130.0651 1.03
131.0605 C8H7N2+ 1 131.0604 0.73
132.0027 C8H4S+ 1 132.0028 -0.7
132.0445 C8H6NO+ 1 132.0444 0.68
132.057 C9H8O+ 1 132.057 0.1
132.998 C7H3NS+ 1 132.9981 -0.61
133.0523 C8H7NO+ 1 133.0522 0.94
134.0059 C7H4NS+ 1 134.0059 0.25
134.0185 C8H6S+ 1 134.0185 -0.17
134.0601 C8H8NO+ 1 134.06 0.3
138.0338 C10H4N+ 1 138.0338 -0.19
139.0418 C10H5N+ 1 139.0417 0.93
139.0543 C11H7+ 1 139.0542 0.67
140.0495 C10H6N+ 1 140.0495 0.32
141.0448 C9H5N2+ 1 141.0447 0.61
141.0573 C10H7N+ 1 141.0573 0.07
142.0526 C9H6N2+ 1 142.0525 0.28
142.0652 C10H8N+ 1 142.0651 0.38
143.0492 C10H7O+ 1 143.0491 0.55
143.0605 C9H7N2+ 1 143.0604 1.09
143.9903 C8H2NS+ 1 143.9902 0.02
144.003 C9H4S+ 1 144.0028 1.09
144.0445 C9H6NO+ 1 144.0444 0.83
145.0107 C9H5S+ 1 145.0106 0.5
145.0646 C10H9O+ 1 145.0648 -1.18
146.006 C8H4NS+ 1 146.0059 0.85
146.0184 C9H6S+ 1 146.0185 -0.57
146.06 C9H8NO+ 1 146.06 -0.14
150.0465 C12H6+ 1 150.0464 0.72
151.0417 C11H5N+ 1 151.0417 0.06
152.0496 C11H6N+ 1 152.0495 0.49
153.0448 C10H5N2+ 1 153.0447 0.49
153.0574 C11H7N+ 1 153.0573 0.45
154.04 C9H4N3+ 1 154.04 0.11
154.0525 C10H6N2+ 1 154.0525 -0.52
154.0651 C11H8N+ 1 154.0651 -0.43
155.0604 C10H7N2+ 1 155.0604 0.03
157.0104 C10H5S+ 1 157.0106 -1.26
157.0525 C10H7NO+ 1 157.0522 1.69
158.0186 C10H6S+ 1 158.0185 1
159.0137 C9H5NS+ 1 159.0137 -0.14
159.0265 C10H7S+ 1 159.0263 1.02
159.0554 C9H7N2O+ 1 159.0553 0.95
160.0216 C9H6NS+ 1 160.0215 0.52
161.0171 C8H5N2S+ 1 161.0168 1.58
164.0493 C12H6N+ 1 164.0495 -1.19
165.0449 C11H5N2+ 1 165.0447 0.94
166.0527 C11H6N2+ 1 166.0525 0.66
166.0653 C12H8N+ 1 166.0651 1.29
167.0603 C11H7N2+ 1 167.0604 -0.27
167.0725 C12H9N+ 1 167.073 -2.46
168.0683 C11H8N2+ 1 168.0682 0.42
169.0109 C11H5S+ 1 169.0106 1.26
169.0646 C12H9O+ 1 169.0648 -1.07
169.0759 C11H9N2+ 1 169.076 -0.86
170.006 C10H4NS+ 1 170.0059 0.31
170.0601 C11H8NO+ 1 170.06 0.29
171.0138 C10H5NS+ 1 171.0137 0.63
171.0262 C11H7S+ 1 171.0263 -0.45
171.0553 C10H7N2O+ 1 171.0553 0.12
172.0215 C10H6NS+ 1 172.0215 -0.15
173.0176 C9H5N2S+ 1 173.0168 4.65
177.0449 C12H5N2+ 1 177.0447 1.22
177.0571 C13H7N+ 1 177.0573 -1.36
178.0526 C12H6N2+ 1 178.0525 0.17
178.0649 C13H8N+ 1 178.0651 -1.32
179.0604 C12H7N2+ 1 179.0604 0.09
180.0556 C11H6N3+ 1 180.0556 0.09
180.0681 C12H8N2+ 1 180.0682 -0.61
181.0759 C12H9N2+ 1 181.076 -0.58
183.0138 C11H5NS+ 1 183.0137 0.54
184.0217 C11H6NS+ 1 184.0215 1
185.0293 C11H7NS+ 1 185.0294 -0.5
186.0373 C11H8NS+ 1 186.0372 0.72
187.0318 C10H7N2S+ 1 187.0324 -3.4
191.0601 C13H7N2+ 1 191.0604 -1.39
192.0682 C13H8N2+ 1 192.0682 0.16
193.063 C12H7N3+ 1 193.0634 -2.32
193.0764 C13H9N2+ 1 193.076 1.94
194.0714 C12H8N3+ 1 194.0713 0.7
196.0217 C12H6NS+ 1 196.0215 0.88
197.017 C11H5N2S+ 1 197.0168 0.94
197.0293 C12H7NS+ 1 197.0294 -0.41
198.0249 C11H6N2S+ 1 198.0246 1.56
198.0368 C12H8NS+ 1 198.0372 -2.21
205.0762 C14H9N2+ 1 205.076 0.81
206.0713 C13H8N3+ 1 206.0713 0.32
207.0797 C13H9N3+ 1 207.0791 2.81
210.0248 C12H6N2S+ 1 210.0246 0.95
211.0328 C12H7N2S+ 1 211.0324 1.82
218.0716 C14H8N3+ 1 218.0713 1.36
219.0792 C14H9N3+ 1 219.0791 0.55
220.0868 C14H10N3+ 1 220.0869 -0.74
223.0329 C13H7N2S+ 1 223.0324 2.22
PK$NUM_PEAK: 209
PK$PEAK: m/z int. rel.int.
50.0151 2279629.5 197
51.023 1954153.6 169
52.0182 514786.1 44
52.0308 79562.2 6
53.0022 416692 36
53.0386 1095027.8 95
53.9975 59905.3 5
54.0339 210821.9 18
55.0179 150404.6 13
56.0495 440676 38
57.9872 590408.3 51
58.0651 533528.5 46
58.995 2225256.2 193
59.9665 247793.2 21
59.9903 46971.4 4
61.0073 276170 23
62.0151 981941.2 85
63.0229 4330331.5 375
64.0182 870671.6 75
64.0308 262326.5 22
65.0386 7430339 645
66.0464 547723.7 47
67.0417 232092 20
68.0495 151111 13
68.9793 7117941.5 617
69.9746 505922.3 43
69.9872 410034.5 35
70.995 663077.8 57
74.0151 2861637 248
75.0229 7175113.5 622
76.0181 1239072.6 107
76.0307 2509679 217
77.0021 132763.9375 11
77.0385 1950049.4 169
78.0338 613735.4 53
78.0464 501060.2 43
79.0417 161414.2 14
79.0543 33264.6 2
80.0494 157496.5 13
81.0335 327123.2 28
81.9872 771744.5 66
82.9949 228512.5 19
83.0605 34555.9 2
85.0107 63502 5
85.0761 51794 4
86.0151 273125.5 23
87.0229 1081972.4 93
88.0182 645211.1 56
88.0308 1498887.6 130
89.0386 10620097 921
90.0339 880385.4 76
90.0464 1708369.5 148
91.0417 559734.6 48
91.0542 740881.8 64
92.0496 412002.1 35
92.9794 1204806.1 104
93.9746 506591 43
93.9872 353055.6 30
94.0414 67355.5 5
94.995 303842.8 26
95.0492 2683124.5 232
95.9902 583481.8 50
96.0028 322228.4 27
96.0445 240056.4 20
97.0106 59331.1 5
98.0151 584173.5 50
99.0103 359496.6563 31
99.0229 2993402.8 259
100.0181 1163598.4 101
100.0307 1723252.4 149
101.0261 338336.7 29
101.0386 684386.8 59
102.0339 1653719.1 143
102.0464 7679972 666
103.0417 808470.2 70
103.0542 172179.7 14
104.0496 343851.4 29
105.0448 1843259.1 160
106.9949 147792.8 12
108.0029 877557.3 76
109.0107 1026686.3 89
112.0182 125066.2031 10
113.0386 3825393.5 332
114.0339 2650695.8 230
114.0464 1041318.6 90
115.0417 1760334.4 152
115.0543 11507775 999
116.0495 2091023.4 181
116.0622 135612.2 11
116.9793 268794.2188 23
117.0573 700662.3 60
117.9871 195783.7 16
118.0289 122252.1094 10
118.0413 231646.7 20
118.0526 179437.5 15
118.995 330106.3 28
119.0492 328932.7 28
119.0605 68814.3 5
120.0028 395969.3 34
120.0207 70278.5 6
120.0445 273660.5 23
121.0108 259565.3 22
122.0059 174262.2 15
125.0387 2857674.8 248
126.0339 1057760.8 91
126.0464 2724993 236
127.0417 6079933 527
127.0542 915574.8 79
128.0369 72515.6 6
128.0495 1195826.2 103
128.062 308924.3 26
129.0447 1771245.6 153
129.0573 179244.6 15
130.04 1570086.2 136
130.0653 127408.3 11
131.0605 141459.2 12
132.0027 38214.5 3
132.0445 184067.7 15
132.057 455455.1 39
132.998 130940.5 11
133.0523 142654.8 12
134.0059 146188.5 12
134.0185 141211.7 12
134.0601 71832.1 6
138.0338 506131 43
139.0418 197258.6 17
139.0543 286443.8 24
140.0495 7622715.5 661
141.0448 76412.7 6
141.0573 889416.9 77
142.0526 979343.9 85
142.0652 139992.4 12
142.9951 209924.0625 18
143.0492 595839.2 51
143.0605 179768 15
143.9903 127006 11
144.003 190110.6 16
144.0445 191125.2 16
145.0107 3167466.2 274
145.0646 449755.4 39
146.006 838489.6 72
146.0184 358195.6 31
146.06 281878.1 24
150.0465 180659.4 15
151.0417 966243.2 83
152.0496 1555645.5 135
153.0448 2186123.5 189
153.0574 777709.2 67
154.04 1111645.2 96
154.0525 251295 21
154.0651 651166.8 56
155.0604 1394854.8 121
157.0104 52036 4
157.0525 208270.3 18
158.0186 272661.3 23
159.0137 162187.9 14
159.0265 61212.1 5
159.0554 80552.5 6
160.0216 33687 2
161.0171 34324.6 2
164.0493 318234.9 27
165.0449 324622.9 28
166.0527 329690.5 28
166.0653 143482.2 12
167.0603 616772.9 53
167.0725 60164.6 5
168.0683 712866.4 61
169.0109 40446.1 3
169.0646 64178.8 5
169.0759 140801.5 12
170.006 3884367.8 337
170.0601 1777818.5 154
171.0138 158970.8 13
171.0262 53428.9 4
171.0553 302586.8 26
172.0215 171498.5 14
173.0176 42699.7 3
177.0449 46737.5 4
177.0571 55096.4 4
178.0526 310854.4 26
178.0649 63177 5
179.0604 1434144.5 124
180.0556 618268.8 53
180.0681 61756.1 5
181.0759 52772.3 4
183.0138 244782.6 21
184.0217 452564.8 39
185.0293 213543.7 18
186.0373 146057.9 12
187.0318 31960.9 2
191.0601 73427.1 6
192.0682 368075.2 31
193.063 117085 10
193.0764 155854.7 13
194.0714 199728.9 17
196.0217 73505.5 6
197.017 951690.4 82
197.0293 147122 12
198.0249 43972.9 3
198.0368 59602.9 5
205.0762 63590.6 5
206.0713 251020.5 21
207.0797 37177.8 3
210.0248 150907.3 13
211.0328 364299.4 31
218.0716 43278.2 3
219.0792 54366.6 4
220.0868 79016.8 6
223.0329 40660.1 3
//
