ACCESSION: MSBNK-LCSB-LU031705
RECORD_TITLE: PharmaGSID_48511; LC-ESI-QFT; MS2; CE: 75; 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 7753
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7751
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 9288825.875
MS$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$SPLASH: splash10-014i-1169000000-f1463df069492492150f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0023 C3HO+ 1 53.0022 1.55
53.0387 C4H5+ 1 53.0386 1.61
54.0338 C3H4N+ 1 54.0338 -0.83
55.0543 C4H7+ 1 55.0542 0.81
56.0495 C3H6N+ 1 56.0495 0.85
65.0386 C5H5+ 2 65.0386 0.05
67.0543 C5H7+ 2 67.0542 0.83
68.0496 C4H6N+ 1 68.0495 1.26
69.0448 C3H5N2+ 1 69.0447 1.12
69.0699 C5H9+ 2 69.0699 0.71
70.0651 C4H8N+ 1 70.0651 -0.17
80.0494 C5H6N+ 3 80.0495 -0.64
82.0652 C5H8N+ 3 82.0651 1.07
92.0307 C3H4F2N+ 1 92.0306 0.45
92.0369 C5H4N2+ 3 92.0369 -0.17
92.0495 C6H6N+ 3 92.0495 -0.2
93.0449 C5H5N2+ 3 93.0447 2.23
94.0401 C4H4N3+ 3 94.04 1.85
95.0366 C5H5NO+ 4 95.0366 -0.03
96.0558 C4H6N3+ 3 96.0556 2.11
96.0808 C6H10N+ 3 96.0808 0.31
97.0885 C6H11N+ 3 97.0886 -0.53
98.0964 C6H12N+ 3 98.0964 0.21
99.0352 C4H4FN2+ 2 99.0353 -1.13
104.0308 C4H4F2N+ 1 104.0306 1.92
104.0495 C7H6N+ 3 104.0495 -0.2
105.0336 C7H5O+ 4 105.0335 0.77
105.0449 C6H5N2+ 3 105.0447 1.25
107.0479 C5H5N3+ 4 107.0478 1.19
108.0555 C5H6N3+ 4 108.0556 -0.68
116.0305 C5H4F2N+ 2 116.0306 -0.9
118.0648 C3H7FN4+ 4 118.0649 -0.98
119.048 C6H5N3+ 4 119.0478 1.91
119.0606 C7H7N2+ 3 119.0604 1.51
120.0256 C4H4F2NO+ 3 120.0255 0.17
120.0556 C6H6N3+ 4 120.0556 0.09
121.0509 C5H5N4+ 4 121.0509 0.08
121.0635 C6H7N3+ 4 121.0634 0.75
122.0588 C5H6N4+ 4 122.0587 0.68
131.0417 C5H5F2N2+ 1 131.0415 1.44
133.0576 C5H7F2N2+ 2 133.0572 2.84
135.0666 C6H7N4+ 4 135.0665 0.29
143.0604 C9H7N2+ 4 143.0604 -0.05
144.0497 C6H6F2N2+ 2 144.0494 2.71
145.0511 C7H5N4+ 5 145.0509 1.71
145.0637 C8H7N3+ 6 145.0634 2
146.0591 C7H6N4+ 6 146.0587 2.86
156.0558 C9H6N3+ 7 156.0556 1.17
157.0446 C6H5F2N3+ 4 157.0446 0.2
158.0716 C9H8N3+ 7 158.0713 2.06
160.0614 C7H6N5+ 4 160.0618 -2.19
161.0519 C6H7F2N2O+ 4 161.0521 -0.93
161.0587 C8H7N3O+ 8 161.0584 2.32
165.0407 C6H5N4O2+ 6 165.0407 0.09
165.0573 C12H7N+ 6 165.0573 0.2
166.041 C2H4F2N6O+ 7 166.0409 0.27
171.0793 C10H9N3+ 7 171.0791 1.31
172.051 C9H6N3O+ 8 172.0505 2.53
173.0701 C8H7N5+ 5 173.0696 2.86
174.0666 C9H8N3O+ 8 174.0662 2.27
174.0774 C8H8N5+ 5 174.0774 -0.38
175.0494 C7H5N5O+ 5 175.0489 3.18
177.0573 C13H7N+ 6 177.0573 0.12
182.0594 C2H6F2N7O+ 7 182.0596 -1.32
183.0668 C10H7N4+ 7 183.0665 1.52
184.0747 C10H8N4+ 7 184.0743 1.7
185.0634 C12H8FN+ 5 185.0635 -0.44
185.0823 C10H9N4+ 7 185.0822 0.64
186.0716 C12H9FN+ 4 186.0714 1.38
187.0537 C5H5F2N6+ 7 187.0538 -0.69
195.0667 C11H7N4+ 8 195.0665 1.05
196.0751 C3H8F2N7O+ 8 196.0753 -1.09
197.0632 C8H7F2N4+ 6 197.0633 -0.54
198.0775 C10H8N5+ 6 198.0774 0.59
199.0621 C2H7F2N7O2+ 8 199.0624 -1.18
199.0854 C10H9N5+ 6 199.0852 0.77
207.0593 C10H7F2N3+ 6 207.0603 -4.7
210.0778 C11H8N5+ 6 210.0774 1.72
212.0568 C10H6N5O+ 5 212.0567 0.5
213.0574 C16H7N+ 9 213.0573 0.63
213.1011 C11H11N5+ 7 213.1009 1.05
214.0661 C8H8F2N4O+ 7 214.0661 0.24
216.0803 C6H8F2N7+ 9 216.0804 -0.49
221.0634 C10H7F2N4+ 7 221.0633 0.35
222.0772 C9H10N4O3+ 7 222.0747 10.95
223.0858 C12H9N5+ 7 223.0852 2.4
224.0731 C9H8F2N5+ 8 224.0742 -4.88
224.0931 C12H10N5+ 7 224.0931 0.03
225.0646 C11H7N5O+ 5 225.0645 0.29
225.0774 C12H9N4O+ 8 225.0771 1.5
225.1011 C12H11N5+ 7 225.1009 0.93
226.0725 C11H8N5O+ 5 226.0723 0.92
227.0808 C8H10FN5O2+ 5 227.0813 -2.01
227.0923 C7H10FN7O+ 8 227.0925 -0.94
229.0533 C13H8FNO2+ 8 229.0534 -0.2
231.0689 C13H10FNO2+ 8 231.069 -0.29
234.0718 C16H9FN+ 8 234.0714 1.92
236.0572 C12H6N5O+ 5 236.0567 2.08
236.0932 C13H10N5+ 8 236.0931 0.68
238.0726 C12H8N5O+ 5 238.0723 1.08
238.1089 C13H12N5+ 8 238.1087 0.85
240.0518 C11H6N5O2+ 4 240.0516 0.9
240.0675 C12H7FN5+ 10 240.068 -2.14
240.0888 C9H11FN5O2+ 5 240.0891 -1.36
241.0758 C12H8FN5+ 8 241.0758 -0.27
241.0898 C15H12FNO+ 7 241.0897 0.35
242.0604 C17H8NO+ 8 242.06 1.41
242.1041 C12H12N5O+ 5 242.1036 2.03
243.0682 C17H9NO+ 8 243.0679 1.49
243.0914 C12H10FN5+ 8 243.0915 -0.28
246.056 C13H9FNO3+ 9 246.0561 -0.28
247.0793 C17H10FN+ 8 247.0792 0.62
249.0578 C11H7F2N4O+ 10 249.0582 -1.75
252.0684 C18H8N2+ 8 252.0682 0.69
252.0881 C13H10N5O+ 5 252.088 0.34
253.09 C16H12FNO+ 7 253.0897 0.88
254.0674 C12H8N5O2+ 5 254.0673 0.54
254.0836 C13H9FN5+ 9 254.0836 -0.23
254.0987 C13H14F2NO2+ 7 254.0987 0.01
255.0756 C12H9N5O2+ 6 255.0751 1.87
256.0628 C12H7FN5O+ 7 256.0629 -0.45
256.0759 C18H10NO+ 8 256.0757 0.67
256.0992 C13H11FN5+ 9 256.0993 -0.36
256.119 C13H14N5O+ 6 256.1193 -1.07
257.0836 C18H11NO+ 8 257.0835 0.51
261.0581 C12H7F2N4O+ 10 261.0582 -0.5
262.0664 C17H9FNO+ 7 262.0663 0.68
262.09 C17H11FN2+ 7 262.0901 -0.28
263.0975 C12H11F2N5+ 9 263.0977 -0.83
265.0768 C11H9F2N5O+ 8 265.077 -0.75
265.0898 C17H12FNO+ 8 265.0897 0.32
266.104 C14H12N5O+ 5 266.1036 1.45
267.0915 C14H10FN5+ 9 267.0915 0.14
268.0829 C13H10N5O2+ 6 268.0829 0.14
269.0912 C13H11N5O2+ 6 269.0907 1.58
270.0549 C18H8NO2+ 10 270.055 -0.32
270.0794 C10H10F2N5O2+ 6 270.0797 -1.01
270.0986 C13H12N5O2+ 6 270.0986 0.06
271.0641 C13H7F2N5+ 11 271.0664 -8.66
272.0945 C18H12N2O+ 6 272.0944 0.37
276.0692 C12H8F2N5O+ 8 276.0691 0.07
276.083 C15H12F2NO2+ 7 276.0831 -0.05
278.0674 C14H8N5O2+ 6 278.0673 0.63
279.0924 C12H11F2N5O+ 8 279.0926 -0.7
282.1289 C18H17FNO+ 9 282.1289 0.21
283.07 C13H9N5O3+ 7 283.07 0.14
286.0864 C19H12NO2+ 10 286.0863 0.38
287.0801 C16H9N5O+ 6 287.0802 -0.18
291.0709 C15H11F2NO3+ 8 291.0702 2.57
292.1007 C18H13FN2O+ 8 292.1006 0.26
294.134 C16H16N5O+ 7 294.1349 -3.34
297.0667 C11H9F2N5O3+ 10 297.0668 -0.33
297.116 C18H16FNO2+ 9 297.116 0.3
302.085 C19H11FN2O+ 8 302.085 -0.11
304.1005 C14H12F2N5O+ 8 304.1004 0.17
306.0985 C19H12F2N2+ 6 306.0963 7.22
314.1188 C18H17FNO3+ 11 314.1187 0.4
316.1004 C15H12F2N5O+ 8 316.1004 -0.15
318.0801 C19H11FN2O2+ 8 318.0799 0.71
319.0877 C19H12FN2O2+ 8 319.0877 0.01
320.1324 C20H17FN2O+ 9 320.1319 1.28
330.0795 C15H10F2N5O2+ 9 330.0797 -0.59
334.1111 C20H15FN2O2+ 8 334.1112 -0.21
346.1111 C21H15FN2O2+ 9 346.1112 -0.24
347.0834 C20H12FN2O3+ 10 347.0826 2.04
362.106 C16H14F2N5O3+ 10 362.1059 0.09
403.1458 C24H20FN2O3+ 10 403.1452 1.3
430.169 C26H23FN2O3+ 7 430.1687 0.64
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
53.0023 4314.6 1
53.0387 6213 2
54.0338 5241.1 1
55.0543 51582.9 18
56.0495 2920.4 1
65.0386 11179.2 3
67.0543 37977.2 13
68.0496 5810 2
69.0448 6117 2
69.0699 33670.2 11
70.0651 70136.4 24
80.0494 17897.1 6
82.0652 18292.7 6
92.0307 9724.8 3
92.0369 3443.7 1
92.0495 5039.1 1
93.0449 9552.9 3
94.0401 5831.1 2
95.0366 3844.5 1
96.0558 5708.6 2
96.0808 31990.5 11
97.0885 4036.4 1
98.0964 49309.7 17
99.0352 5155.9 1
104.0308 4043 1
104.0495 4635.5 1
105.0336 6544.2 2
105.0449 13464.7 4
107.0479 10071.4 3
108.0555 3345.1 1
116.0305 4099.8 1
118.0648 3453.7 1
119.048 9364 3
119.0606 10483.6 3
120.0256 6315.1 2
120.0556 15737.4 5
121.0509 9769.6 3
121.0635 12114.5 4
122.0588 15016.9 5
131.0417 6073.9 2
133.0576 3698.6 1
135.0666 8738.6 3
143.0604 3616.7 1
144.0497 4334.9 1
145.0511 7556.8 2
145.0637 3729.3 1
146.0591 6812 2
156.0558 4719.2 1
157.0446 6906.9 2
158.0716 9085.2 3
160.0614 4025.6 1
161.0519 6498.2 2
161.0587 6732.6 2
165.0407 27404.9 9
165.0573 8681.9 3
166.041 8527.3 3
171.0793 9262.7 3
172.051 3229.1 1
173.0701 8434.7 3
174.0666 10975.9 3
174.0774 16389.3 5
175.0494 3794.6 1
177.0573 13951.5 4
182.0594 5089.7 1
183.0668 11672.5 4
184.0747 9738.1 3
185.0634 15913.7 5
185.0823 13337.9 4
186.0716 41023 14
187.0537 3592.7 1
195.0667 11600.2 4
196.0751 4955 1
197.0632 9822 3
198.0775 42672.2 15
199.0621 5488.4 1
199.0854 23331 8
207.0593 6702.4 2
210.0778 24529.6 8
212.0568 27490 9
213.0574 10090.6 3
213.1011 6282.8 2
214.0661 137666.6 48
216.0803 10302.9 3
221.0634 4301.8 1
222.0772 8382.5 2
223.0858 24047.5 8
224.0731 10931.8 3
224.0931 18681.1 6
225.0646 14757.1 5
225.0774 11613.9 4
225.1011 3402.8 1
226.0725 132851 47
227.0808 123961.6 44
227.0923 7223 2
229.0533 526494.5 187
231.0689 27037.1 9
234.0718 13331.2 4
236.0572 6390.6 2
236.0932 5179.2 1
238.0726 9398.4 3
238.1089 9383.6 3
240.0518 12212 4
240.0675 9704.9 3
240.0888 56444.6 20
241.0758 13853.5 4
241.0898 8388.5 2
242.0604 12435.2 4
242.1041 8760.8 3
243.0682 23810.1 8
243.0914 80934.8 28
246.056 248420.6 88
247.0793 8759.7 3
249.0578 5833 2
252.0684 6007 2
252.0881 7995.2 2
253.09 39486.5 14
254.0674 41694.9 14
254.0836 15820.7 5
254.0987 8773.7 3
255.0756 174717.4 62
256.0628 52050.2 18
256.0759 4948.4 1
256.0992 5753.3 2
256.119 6648.3 2
257.0836 31862.7 11
261.0581 3479.1 1
262.0664 20515.8 7
262.09 42600.9 15
263.0975 37237.4 13
265.0768 5916 2
265.0898 72180.5 25
266.104 10995.7 3
267.0915 9589 3
268.0829 23081.4 8
269.0912 5818.1 2
270.0549 6803 2
270.0794 54454.5 19
270.0986 33954.2 12
271.0641 6282.8 2
272.0945 12591.4 4
276.0692 31872.9 11
276.083 10775.3 3
278.0674 6118.4 2
279.0924 38502.8 13
282.1289 30578.3 10
283.07 4015.7 1
286.0864 5739 2
287.0801 5498.4 1
291.0709 59174 21
292.1007 10916.6 3
294.134 6616.1 2
297.0667 4483.4 1
297.116 19798.3 7
302.085 58037.1 20
304.1005 125781 44
306.0985 3400.5 1
314.1188 9275.2 3
316.1004 5581.5 1
318.0801 49007.3 17
319.0877 2807610.2 999
320.1324 9390.4 3
330.0795 26717.3 9
334.1111 275133 97
346.1111 19133.7 6
347.0834 4103.7 1
362.106 86205 30
403.1458 6466.7 2
430.169 10676.5 3
//
