ACCESSION: MSBNK-LCSB-LU031706
RECORD_TITLE: PharmaGSID_48511; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 317
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7735
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7733
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: PharmaGSID_48511
CH$NAME: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-8H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C27H35F2N7O3
CH$EXACT_MASS: 543.2769
CH$SMILES: COC1=C(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)C=CC(=C1)C(=O)NC1CCN(C)CC1
CH$IUPAC: InChI=1S/C27H35F2N7O3/c1-34-12-10-18(11-13-34)31-24(37)17-8-9-20(22(14-17)39-3)32-26-30-15-21-23(33-26)36(19-6-4-5-7-19)16-27(28,29)25(38)35(21)2/h8-9,14-15,18-19H,4-7,10-13,16H2,1-3H3,(H,31,37)(H,30,32,33)
CH$LINK: CAS
1062243-51-9
CH$LINK: PUBCHEM
CID:25015677
CH$LINK: INCHIKEY
DJNZZLZKAXGMMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21437060
AC$INSTRUMENT: Q Exactive 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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.825 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 544.2842
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7686382.375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0002-0291000000-d6a2ad465f33b403a625
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0021 C3HO+ 1 53.0022 -1.04
53.0384 C4H5+ 1 53.0386 -2.63
54.0338 C3H4N+ 1 54.0338 0.37
55.0542 C4H7+ 1 55.0542 -0.1
56.0494 C3H6N+ 1 56.0495 -1.46
65.0386 C5H5+ 2 65.0386 -0.19
67.0542 C5H7+ 2 67.0542 -0.76
68.0493 C4H6N+ 1 68.0495 -2.89
69.0447 C3H5N2+ 1 69.0447 0.13
69.0698 C5H9+ 2 69.0699 -0.61
70.0651 C4H8N+ 1 70.0651 -0.28
80.0495 C5H6N+ 3 80.0495 0.51
82.0651 C5H8N+ 3 82.0651 -0.33
92.0306 C3H4F2N+ 1 92.0306 -0.46
92.0368 C5H4N2+ 3 92.0369 -1.08
92.0494 C6H6N+ 3 92.0495 -0.7
93.0448 C5H5N2+ 3 93.0447 0.51
94.04 C4H4N3+ 3 94.04 0.72
95.0365 C5H5NO+ 4 95.0366 -0.75
96.0558 C4H6N3+ 3 96.0556 1.56
96.0807 C6H10N+ 3 96.0808 -0.65
98.0965 C6H12N+ 3 98.0964 0.68
99.0351 C4H4FN2+ 2 99.0353 -1.83
104.0305 C4H4F2N+ 1 104.0306 -1.16
105.0447 C6H5N2+ 3 105.0447 -0.71
107.0478 C5H5N3+ 4 107.0478 -0.02
108.0556 C5H6N3+ 4 108.0556 -0.26
116.0302 C5H4F2N+ 2 116.0306 -3.79
118.0647 C3H7FN4+ 4 118.0649 -1.63
119.0478 C6H5N3+ 4 119.0478 0.06
119.0603 C7H7N2+ 3 119.0604 -0.42
120.0252 C4H4F2NO+ 3 120.0255 -2.5
120.0556 C6H6N3+ 4 120.0556 0.09
121.0509 C5H5N4+ 4 121.0509 0.33
121.0635 C6H7N3+ 4 121.0634 0.12
122.0588 C5H6N4+ 4 122.0587 0.62
131.0414 C5H5F2N2+ 1 131.0415 -0.77
133.0576 C5H7F2N2+ 2 133.0572 2.95
135.0665 C6H7N4+ 4 135.0665 0.18
143.0605 C9H7N2+ 4 143.0604 0.7
144.0496 C6H6F2N2+ 2 144.0494 1.66
145.051 C7H5N4+ 4 145.0509 0.55
145.0635 C8H7N3+ 5 145.0634 0.32
146.0586 C7H6N4+ 4 146.0587 -0.58
156.0559 C9H6N3+ 7 156.0556 2.05
157.0444 C6H5F2N3+ 3 157.0446 -1.16
160.0617 C7H6N5+ 4 160.0618 -0.37
161.0518 C6H7F2N2O+ 3 161.0521 -1.59
161.0584 C8H7N3O+ 7 161.0584 0.33
165.0408 C6H5N4O2+ 6 165.0407 0.83
165.0572 C12H7N+ 6 165.0573 -0.45
166.0407 C2H4F2N6O+ 7 166.0409 -1.2
171.0793 C10H9N3+ 7 171.0791 1.05
172.0507 C9H6N3O+ 8 172.0505 0.66
173.0697 C8H7N5+ 5 173.0696 0.57
174.0662 C9H8N3O+ 8 174.0662 0.34
174.0774 C8H8N5+ 5 174.0774 0.06
175.0487 C7H5N5O+ 5 175.0489 -0.75
176.0817 C4H9FN6O+ 8 176.0816 0.29
177.0573 C13H7N+ 6 177.0573 -0.14
182.0593 C2H6F2N7O+ 7 182.0596 -1.74
183.0665 C10H7N4+ 8 183.0665 -0.23
184.0748 C10H8N4+ 7 184.0743 2.36
185.0634 C12H8FN+ 5 185.0635 -0.53
185.0825 C10H9N4+ 7 185.0822 1.88
186.0714 C12H9FN+ 5 186.0714 0.48
187.0538 C5H5F2N6+ 8 187.0538 0.05
195.0665 C11H7N4+ 9 195.0665 0.12
196.0749 C3H8F2N7O+ 7 196.0753 -2.1
197.0624 C8H7F2N4+ 7 197.0633 -4.95
198.0773 C10H8N5+ 7 198.0774 -0.56
199.0621 C2H7F2N7O2+ 8 199.0624 -1.57
199.0851 C10H9N5+ 7 199.0852 -0.69
201.0579 C7H7F2N4O+ 7 201.0582 -1.9
207.059 C10H7F2N3+ 6 207.0603 -6.25
210.0775 C11H8N5+ 7 210.0774 0.19
212.0568 C10H6N5O+ 5 212.0567 0.57
212.0933 C11H10N5+ 7 212.0931 0.89
213.0574 C16H7N+ 9 213.0573 0.63
213.1008 C11H11N5+ 7 213.1009 -0.38
214.0658 C8H8F2N4O+ 7 214.0661 -1.19
216.0798 C6H8F2N7+ 10 216.0804 -2.82
221.0632 C10H7F2N4+ 6 221.0633 -0.41
222.0775 C9H10N4O3+ 7 222.0747 12.32
223.0852 C12H9N5+ 7 223.0852 -0.34
224.0735 C9H8F2N5+ 8 224.0742 -3.11
224.0931 C12H10N5+ 7 224.0931 0.3
225.0641 C11H7N5O+ 5 225.0645 -1.67
225.0774 C12H9N4O+ 8 225.0771 1.5
225.1009 C12H11N5+ 7 225.1009 -0.02
226.0726 C11H8N5O+ 5 226.0723 1.13
227.081 C8H10FN5O2+ 5 227.0813 -1.54
228.068 C11H7FN5+ 8 228.068 0.01
229.0532 C8H7F2N4O2+ 8 229.0532 0.07
231.0689 C13H10FNO2+ 8 231.069 -0.42
233.0631 C11H7F2N4+ 7 233.0633 -0.77
236.0565 C12H6N5O+ 5 236.0567 -0.77
236.0925 C13H10N5+ 8 236.0931 -2.42
238.072 C12H8N5O+ 5 238.0723 -1.29
238.1087 C13H12N5+ 7 238.1087 -0.11
240.0512 C11H6N5O2+ 4 240.0516 -1.84
240.0676 C12H7FN5+ 9 240.068 -1.63
241.0758 C12H8FN5+ 8 241.0758 -0.27
242.0605 C17H8NO+ 8 242.06 1.79
242.0835 C12H9FN5+ 8 242.0836 -0.43
243.0678 C17H9NO+ 8 243.0679 -0.39
243.0908 C12H10FN5+ 10 243.0915 -2.67
246.0558 C8H8F2N4O3+ 10 246.0559 -0.59
248.0743 C11H8F2N5+ 7 248.0742 0.1
249.058 C11H7F2N4O+ 9 249.0582 -0.9
252.0687 C18H8N2+ 8 252.0682 1.84
252.0866 C13H10N5O+ 6 252.088 -5.47
254.0669 C12H8N5O2+ 4 254.0673 -1.45
254.0835 C13H9FN5+ 9 254.0836 -0.47
254.0987 C13H14F2NO2+ 7 254.0987 0.13
255.0745 C12H9N5O2+ 4 255.0751 -2.14
256.0626 C12H7FN5O+ 8 256.0629 -1.05
256.0987 C13H11FN5+ 10 256.0993 -2.15
257.0703 C12H8FN5O+ 8 257.0707 -1.67
257.0835 C18H11NO+ 8 257.0835 -0.09
261.0582 C12H7F2N4O+ 9 261.0582 -0.27
262.0664 C17H9FNO+ 8 262.0663 0.33
263.0739 C12H9F2N4O+ 9 263.0739 -0.11
263.0967 C12H11F2N5+ 9 263.0977 -3.96
265.0769 C11H9F2N5O+ 8 265.077 -0.18
265.0897 C17H12FNO+ 9 265.0897 -0.25
267.0905 C14H10FN5+ 10 267.0915 -3.63
268.0826 C13H10N5O2+ 4 268.0829 -1
270.0551 C18H8NO2+ 10 270.055 0.58
270.0793 C10H10F2N5O2+ 6 270.0797 -1.58
271.0634 C13H7F2N5+ 10 271.0664 -11.25
271.0862 C13H10FN5O+ 8 271.0864 -0.66
276.0687 C12H8F2N5O+ 8 276.0691 -1.59
276.0825 C15H12F2NO2+ 7 276.0831 -1.93
278.0678 C14H8N5O2+ 6 278.0673 1.95
285.0779 C9H9F2N7O2+ 9 285.078 -0.43
287.0804 C16H9N5O+ 6 287.0802 0.77
290.0848 C13H10F2N5O+ 8 290.0848 -0.14
291.0926 C13H11F2N5O+ 8 291.0926 -0.07
297.0665 C11H9F2N5O3+ 9 297.0668 -1.05
298.0746 C11H10F2N5O3+ 10 298.0746 -0.05
302.0851 C19H11FN2O+ 8 302.085 0.49
303.0926 C14H11F2N5O+ 8 303.0926 0.01
304.1005 C14H12F2N5O+ 8 304.1004 0.07
318.0799 C19H11FN2O2+ 8 318.0799 -0.05
319.0876 C14H11F2N5O2+ 8 319.0875 0.16
330.0794 C15H10F2N5O2+ 10 330.0797 -1.05
334.111 C15H14F2N5O2+ 9 334.111 -0.07
335.0824 C14H11F2N5O3+ 10 335.0824 -0.17
342.1193 C19H16F2N2O2+ 9 342.1174 5.44
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
53.0021 7674.8 4
53.0384 8916.9 5
54.0338 21737.5 12
55.0542 66335.9 38
56.0494 5785.3 3
65.0386 23031.2 13
67.0542 41549.5 24
68.0493 10931.2 6
69.0447 15808.9 9
69.0698 30727.1 17
70.0651 57131.2 33
80.0495 26975.6 15
82.0651 26085.2 15
92.0306 30874.4 17
92.0368 14782.8 8
92.0494 15040.8 8
93.0448 27846 16
94.04 23701.6 13
95.0365 6111.2 3
96.0558 13496.7 7
96.0807 32779 19
98.0965 16582.7 9
99.0351 10974.8 6
104.0305 6962.9 4
105.0447 35749.9 20
107.0478 31938.4 18
108.0556 17103.8 9
116.0302 3506 2
118.0647 3685.3 2
119.0478 19237.5 11
119.0603 19197.6 11
120.0252 10963.2 6
120.0556 55349.1 32
121.0509 71177.9 41
121.0635 35158.5 20
122.0588 50407.6 29
131.0414 16978.9 9
133.0576 3000.7 1
135.0665 26580.5 15
143.0605 5821.9 3
144.0496 5698.9 3
145.051 49987.5 29
145.0635 5654 3
146.0586 31401.5 18
156.0559 15698.6 9
157.0444 18944.1 11
160.0617 26568.2 15
161.0518 4224.9 2
161.0584 8125.9 4
165.0408 38461.8 22
165.0572 48928.3 28
166.0407 12660.2 7
171.0793 8643.7 5
172.0507 6577.4 3
173.0697 88361.2 51
174.0662 12153.1 7
174.0774 93951 54
175.0487 5507.4 3
176.0817 8307.9 4
177.0573 74627 43
182.0593 5347.6 3
183.0665 25636.3 14
184.0748 27259.5 15
185.0634 49709.4 28
185.0825 25056.4 14
186.0714 74070.1 43
187.0538 10762.7 6
195.0665 39890.5 23
196.0749 15088 8
197.0624 72949.3 42
198.0773 94770.6 55
199.0621 20342.3 11
199.0851 28212.9 16
201.0579 32385.1 18
207.059 4460.4 2
210.0775 58668.9 34
212.0568 65457.5 38
212.0933 62872.2 36
213.0574 23382.5 13
213.1008 10914.1 6
214.0658 120299.1 70
216.0798 14034.5 8
221.0632 8003.9 4
222.0775 35503.5 20
223.0852 47818.1 27
224.0735 39854.3 23
224.0931 35814 20
225.0641 24613.9 14
225.0774 12935.1 7
225.1009 4879.6 2
226.0726 198330 115
227.081 111225.7 64
228.068 231431.4 134
229.0532 278207.6 161
231.0689 64048 37
233.0631 21104.9 12
236.0565 14906.4 8
236.0925 10541.3 6
238.072 16608.8 9
238.1087 9222.7 5
240.0512 17234.9 10
240.0676 40265.6 23
241.0758 33147.8 19
242.0605 18008.6 10
242.0835 80853.5 47
243.0678 58422.8 34
243.0908 46854.7 27
246.0558 127717.5 74
248.0743 45457.9 26
249.058 9418.3 5
252.0687 24789.9 14
252.0866 6070.3 3
254.0669 48624.1 28
254.0835 23750.5 13
254.0987 5320.4 3
255.0745 58406.1 34
256.0626 80652.8 46
256.0987 9334.6 5
257.0703 15244.4 8
257.0835 21412.6 12
261.0582 8228.1 4
262.0664 18034.7 10
263.0739 128293 74
263.0967 20510.7 11
265.0769 3604 2
265.0897 45415.2 26
267.0905 4294.6 2
268.0826 11466.2 6
270.0551 19957.1 11
270.0793 78243.7 45
271.0634 12378.3 7
271.0862 19915 11
276.0687 24195.1 14
276.0825 3024.8 1
278.0678 5493 3
285.0779 9775.4 5
287.0804 4237.5 2
290.0848 321317.8 187
291.0926 516497.5 300
297.0665 4165.1 2
298.0746 1715912.4 999
302.0851 25220.3 14
303.0926 26945.9 15
304.1005 45087.9 26
318.0799 18282.6 10
319.0876 406141.7 236
330.0794 6342.9 3
334.111 9244.5 5
335.0824 82232.4 47
342.1193 3813.3 2
//
