ACCESSION: MSBNK-Eawag-EQ369704
RECORD_TITLE: Olanzapine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a59-1390000000-56b696939e8c2f3daf0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.48
56.0495 C3H6N+ 1 56.0495 0.26
58.0651 C3H8N+ 1 58.0651 -0.1
58.995 C2H3S+ 1 58.995 -0.13
68.0494 C4H6N+ 1 68.0495 -1.26
69.0572 C4H7N+ 1 69.0573 -0.88
70.0651 C4H8N+ 1 70.0651 0.06
70.9949 C3H3S+ 1 70.995 -1.51
72.0807 C4H10N+ 1 72.0808 -0.5
82.0651 C5H8N+ 1 82.0651 -0.07
83.0605 C4H7N2+ 1 83.0604 1.03
84.0808 C5H10N+ 1 84.0808 -0.07
85.076 C4H9N2+ 1 85.076 -0.41
92.0494 C6H6N+ 1 92.0495 -0.82
94.0651 C6H8N+ 1 94.0651 -0.06
99.0916 C5H11N2+ 1 99.0917 -0.35
101.1074 C5H13N2+ 1 101.1073 1.04
104.0494 C7H6N+ 1 104.0495 -0.53
106.0651 C7H8N+ 1 106.0651 -0.24
110.0058 C5H4NS+ 1 110.0059 -0.6
116.0495 C8H6N+ 1 116.0495 0.47
117.0572 C8H7N+ 1 117.0573 -0.52
119.0605 C7H7N2+ 1 119.0604 0.72
120.0809 C8H10N+ 1 120.0808 0.78
132.0683 C8H8N2+ 1 132.0682 0.53
133.076 C8H9N2+ 1 133.076 0.11
134.0601 C8H8NO+ 1 134.06 0.67
142.0652 C10H8N+ 1 142.0651 0.73
154.0653 C11H8N+ 1 154.0651 0.87
155.0604 C10H7N2+ 1 155.0604 0.23
155.073 C11H9N+ 1 155.073 0.64
158.0838 C10H10N2+ 1 158.0838 -0.25
167.0605 C11H7N2+ 1 167.0604 0.93
168.0684 C11H8N2+ 1 168.0682 0.95
169.076 C11H9N2+ 1 169.076 0.09
170.0842 C11H10N2+ 1 170.0838 2.24
173.0169 C9H5N2S+ 1 173.0168 0.6
173.0289 C10H7NS+ 1 173.0294 -2.96
179.0604 C12H7N2+ 1 179.0604 0.03
180.0682 C12H8N2+ 1 180.0682 0.06
181.076 C12H9N2+ 1 181.076 -0.41
182.0713 C11H8N3+ 1 182.0713 0.31
182.084 C12H10N2+ 1 182.0838 0.88
183.079 C11H9N3+ 1 183.0791 -0.43
183.0918 C12H11N2+ 1 183.0917 0.63
184.0869 C11H10N3+ 1 184.0869 0.09
185.0711 C11H9N2O+ 1 185.0709 1.08
186.0372 C11H8NS+ 1 186.0372 0.07
187.0324 C10H7N2S+ 1 187.0324 -0.14
187.0452 C11H9NS+ 1 187.045 0.9
193.0761 C13H9N2+ 1 193.076 0.6
194.0712 C12H8N3+ 1 194.0713 -0.23
194.084 C13H10N2+ 1 194.0838 0.67
195.0792 C12H9N3+ 1 195.0791 0.37
195.092 C13H11N2+ 1 195.0917 1.82
196.0871 C12H10N3+ 1 196.0869 0.69
196.0996 C13H12N2+ 1 196.0995 0.61
197.0952 C12H11N3+ 1 197.0947 2.54
198.0247 C11H6N2S+ 1 198.0246 0.2
200.0528 C12H10NS+ 1 200.0528 -0.03
201.0482 C11H9N2S+ 1 201.0481 0.42
206.0838 C14H10N2+ 1 206.0838 -0.05
207.0796 C13H9N3+ 1 207.0791 2.57
208.087 C13H10N3+ 1 208.0869 0.32
209.0951 C13H11N3+ 1 209.0947 1.73
211.0327 C12H7N2S+ 1 211.0324 1.25
212.0404 C12H8N2S+ 1 212.0403 0.7
212.0522 C13H10NS+ 1 212.0528 -3.05
213.0482 C12H9N2S+ 1 213.0481 0.3
214.0558 C12H10N2S+ 1 214.0559 -0.33
215.0637 C12H11N2S+ 1 215.0637 -0.21
220.0869 C14H10N3+ 1 220.0869 0.07
221.0948 C14H11N3+ 1 221.0947 0.1
222.1027 C14H12N3+ 1 222.1026 0.34
223.1105 C14H13N3+ 1 223.1104 0.36
224.0397 C13H8N2S+ 1 224.0403 -2.55
224.1183 C14H14N3+ 1 224.1182 0.25
225.0481 C13H9N2S+ 1 225.0481 0.15
226.0434 C12H8N3S+ 1 226.0433 0.29
226.056 C13H10N2S+ 1 226.0559 0.17
227.0638 C13H11N2S+ 1 227.0637 0.19
228.0591 C12H10N3S+ 1 228.059 0.68
228.0712 C13H12N2S+ 1 228.0716 -1.8
229.0669 C12H11N3S+ 1 229.0668 0.18
229.0795 C13H13N2S+ 1 229.0794 0.63
230.0746 C12H12N3S+ 1 230.0746 -0.06
234.1024 C15H12N3+ 1 234.1026 -0.61
238.056 C14H10N2S+ 1 238.0559 0.54
239.0637 C14H11N2S+ 1 239.0637 -0.36
240.059 C13H10N3S+ 1 240.059 -0.06
240.0717 C14H12N2S+ 1 240.0716 0.58
241.0669 C13H11N3S+ 1 241.0668 0.42
241.0791 C14H13N2S+ 1 241.0794 -1.31
242.0748 C13H12N3S+ 1 242.0746 0.81
248.1181 C16H14N3+ 1 248.1182 -0.34
249.1262 C16H15N3+ 1 249.126 0.73
250.1336 C16H16N3+ 1 250.1339 -0.98
252.0587 C14H10N3S+ 1 252.059 -1.17
253.0795 C15H13N2S+ 1 253.0794 0.53
254.0745 C14H12N3S+ 1 254.0746 -0.49
255.0827 C14H13N3S+ 1 255.0825 0.71
256.0903 C14H14N3S+ 1 256.0903 -0.1
266.075 C15H12N3S+ 1 266.0746 1.37
267.0825 C15H13N3S+ 1 267.0825 0.08
270.1061 C15H16N3S+ 1 270.1059 0.54
280.0903 C16H14N3S+ 1 280.0903 0.02
282.106 C16H16N3S+ 1 282.1059 0.05
313.1486 C17H21N4S+ 1 313.1481 1.55
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
55.0542 177321.2 1
56.0495 609375.6 5
58.0651 3852271.8 37
58.995 135776.9 1
68.0494 151680.6 1
69.0572 230180.7 2
70.0651 281609.2 2
70.9949 280740.5 2
72.0807 458486 4
82.0651 927525.9 8
83.0605 147381.7 1
84.0808 36063088 347
85.076 2401132.5 23
92.0494 672551.2 6
94.0651 232414.4 2
99.0916 159395.5 1
101.1074 384901.8 3
104.0494 348092.8 3
106.0651 663675.2 6
110.0058 239110.2 2
116.0495 159548.7 1
117.0572 290200.2 2
119.0605 600865.4 5
120.0809 291591.2 2
132.0683 271254.6 2
133.076 917312.7 8
134.0601 173858.3 1
142.0652 176046.7 1
154.0653 167324 1
155.0604 530895.6 5
155.073 158178.8 1
158.0838 155523.1 1
167.0605 197149.2 1
168.0684 160035.8 1
169.076 13247313 127
170.0842 173927.8 1
173.0169 1359676.9 13
173.0289 496526.6 4
179.0604 1791961 17
180.0682 12297446 118
181.076 345806.3 3
182.0713 240448.1 2
182.084 420377.6 4
183.079 182694.9 1
183.0918 175595.6 1
184.0869 370493.1 3
185.0711 333989 3
186.0372 5667250 54
187.0324 130387.7 1
187.0452 216753.3 2
193.0761 195039.5 1
194.0712 221196.3 2
194.084 177662.2 1
195.0792 3951588.5 38
195.092 203982 1
196.0871 617294.9 5
196.0996 632712.1 6
197.0952 202854.5 1
198.0247 35466160 341
200.0528 943784.8 9
201.0482 693147.8 6
206.0838 277349.8 2
207.0796 232131.8 2
208.087 896430.9 8
209.0951 285382.8 2
211.0327 466322.9 4
212.0404 7427569.5 71
212.0522 401839.2 3
213.0482 40090736 386
214.0558 1284339.5 12
215.0637 2064364.1 19
220.0869 283829.2 2
221.0948 383002.9 3
222.1027 8216929 79
223.1105 5808830.5 55
224.0397 401344.3 3
224.1183 3161516 30
225.0481 638814 6
226.0434 253498.8 2
226.056 1065301.1 10
227.0638 4899988.5 47
228.0591 2908450.5 28
228.0712 353383.3 3
229.0669 337969.7 3
229.0795 701776.4 6
230.0746 956306.2 9
234.1024 200870.4 1
238.056 218924.4 2
239.0637 3224364 31
240.059 1201786.5 11
240.0717 355220.7 3
241.0669 3307555 31
241.0791 258111 2
242.0748 850098.4 8
248.1181 903656.6 8
249.1262 243170 2
250.1336 662734.9 6
252.0587 154907.7 1
253.0795 140702 1
254.0745 1047865 10
255.0827 794454.2 7
256.0903 103724744 999
266.075 288579.3 2
267.0825 183777.5 1
270.1061 274606.6 2
280.0903 152391.5 1
282.106 16634118 160
313.1486 296482.8 2
//
