ACCESSION: MSBNK-LCSB-LU026704
RECORD_TITLE: SSR 240612; LC-ESI-QFT; MS2; CE: 60; 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 267
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 8263
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8260
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: SSR 240612
CH$NAME: Ssr-240612 free base
CH$NAME: (2R)-2-[[(3R)-3-(1,3-benzodioxol-5-yl)-3-[(6-methoxynaphthalen-2-yl)sulfonylamino]propanoyl]amino]-3-[4-[[(2S,6R)-2,6-dimethylpiperidin-1-yl]methyl]phenyl]-N-methyl-N-propan-2-ylpropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C42H52N4O7S
CH$EXACT_MASS: 756.3557
CH$SMILES: COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@@H](C)CCC[C@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1
CH$IUPAC: InChI=1S/C42H52N4O7S/c1-27(2)45(5)42(48)38(20-30-10-12-31(13-11-30)25-46-28(3)8-7-9-29(46)4)43-41(47)24-37(34-16-19-39-40(23-34)53-26-52-39)44-54(49,50)36-18-15-32-21-35(51-6)17-14-33(32)22-36/h10-19,21-23,27-29,37-38,44H,7-9,20,24-26H2,1-6H3,(H,43,47)/t28-,29+,37-,38-/m1/s1
CH$LINK: CAS
465539-70-2
CH$LINK: PUBCHEM
CID:9853583
CH$LINK: INCHIKEY
QGWIQIAWOCJRPI-WSCVWKGISA-N
CH$LINK: CHEMSPIDER
8029293
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 15.712 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 757.3629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6674497.75
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: splash10-00xr-5900000000-734c7dcbfba807a8445c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0543 C4H7+ 1 55.0542 0.46
56.0494 C3H6N+ 1 56.0495 -0.51
57.0573 C3H7N+ 1 57.0573 -0.15
58.0287 C2H4NO+ 1 58.0287 -0.77
58.0652 C3H8N+ 1 58.0651 0.8
63.0229 C5H3+ 1 63.0229 -0.04
65.0385 C5H5+ 1 65.0386 -1.12
70.065 C4H8N+ 1 70.0651 -1.15
72.0807 C4H10N+ 1 72.0808 -1.28
74.0963 C4H12N+ 1 74.0964 -1.31
79.054 C6H7+ 1 79.0542 -2.88
83.0365 C4H5NO+ 1 83.0366 -0.63
87.0552 C3H7N2O+ 1 87.0553 -0.69
89.0384 C7H5+ 1 89.0386 -1.59
91.0542 C7H7+ 1 91.0542 -0.51
95.049 C6H7O+ 2 95.0491 -1.74
103.0543 C8H7+ 2 103.0542 0.7
104.0619 C8H8+ 2 104.0621 -1.47
105.0698 C8H9+ 2 105.0699 -0.32
110.0601 C6H8NO+ 3 110.06 0.95
110.0963 C7H12N+ 2 110.0964 -0.93
112.112 C7H14N+ 2 112.1121 -0.7
113.0345 C4H5N2O2+ 1 113.0346 -0.08
114.1279 C7H16N+ 2 114.1277 1.45
115.0542 C9H7+ 2 115.0542 -0.29
116.0619 C9H8+ 2 116.0621 -0.91
117.0698 C9H9+ 2 117.0699 -0.87
118.0413 C8H6O+ 3 118.0413 -0.11
118.0649 C8H8N+ 3 118.0651 -1.58
119.0491 C8H7O+ 3 119.0491 -0.58
123.0441 C7H7O2+ 2 123.0441 0.38
124.0756 C7H10NO+ 3 124.0757 -0.44
125.0834 C7H11NO+ 3 125.0835 -0.53
128.0621 C10H8+ 2 128.0621 0.53
129.0697 C10H9+ 2 129.0699 -1.34
129.1021 C6H13N2O+ 2 129.1022 -1.21
130.0651 C9H8N+ 3 130.0651 -0.47
131.0492 C9H7O+ 3 131.0491 0.07
131.0728 C9H9N+ 3 131.073 -1.02
131.0855 C10H11+ 2 131.0855 -0.46
132.0807 C9H10N+ 3 132.0808 -0.76
133.0647 C9H9O+ 3 133.0648 -1.03
134.0967 C9H12N+ 3 134.0964 1.69
135.0439 C8H7O2+ 3 135.0441 -0.79
137.0597 C8H9O2+ 4 137.0597 0.26
142.0411 C10H6O+ 3 142.0413 -1.55
142.0653 C10H8N+ 3 142.0651 0.98
142.0778 C11H10+ 2 142.0777 0.86
143.049 C10H7O+ 4 143.0491 -0.78
143.0853 C11H11+ 2 143.0855 -1.26
144.057 C10H8O+ 4 144.057 -0.01
144.0806 C10H10N+ 3 144.0808 -1.11
144.0934 C11H12+ 2 144.0934 0.03
145.0283 C9H5O2+ 4 145.0284 -0.46
145.0647 C10H9O+ 4 145.0648 -0.52
146.0963 C10H12N+ 3 146.0964 -0.85
147.0439 C9H7O2+ 4 147.0441 -0.83
148.0393 C8H6NO2+ 5 148.0393 0.24
149.0596 C9H9O2+ 4 149.0597 -0.58
150.0548 C8H8NO2+ 5 150.055 -0.74
152.0101 C7H4O4+ 3 152.0104 -1.91
155.0602 C10H7N2+ 4 155.0604 -1.03
157.0647 C11H9O+ 4 157.0648 -0.47
157.0884 C11H11N+ 3 157.0886 -1.19
157.1012 C12H13+ 3 157.1012 0.35
158.06 C10H8NO+ 5 158.06 -0.53
159.0676 C10H9NO+ 5 159.0679 -1.66
159.1167 C12H15+ 3 159.1168 -0.77
160.0755 C10H10NO+ 5 160.0757 -1.44
161.0596 C10H9O2+ 4 161.0597 -0.52
163.0389 C9H7O3+ 4 163.039 -0.71
169.0648 C12H9O+ 4 169.0648 -0.15
171.0803 C12H11O+ 4 171.0804 -0.83
173.0597 C11H9O2+ 4 173.0597 -0.12
173.0833 C11H11NO+ 6 173.0835 -1.29
174.0913 C11H12NO+ 5 174.0913 -0.22
175.0389 C10H7O3+ 4 175.039 -0.55
175.0753 C11H11O2+ 4 175.0754 -0.52
177.0546 C10H9O3+ 4 177.0546 -0.25
178.0781 C14H10+ 3 178.0777 2.18
184.0759 C12H10NO+ 5 184.0757 1.29
185.0708 C11H9N2O+ 5 185.0709 -0.5
186.0551 C11H8NO2+ 6 186.055 0.54
188.1433 C13H18N+ 5 188.1434 -0.65
189.0697 C15H9+ 3 189.0699 -0.81
189.102 C11H13N2O+ 5 189.1022 -1.13
191.0858 C15H11+ 3 191.0855 1.24
193.1012 C15H13+ 3 193.1012 0.25
203.0855 C16H11+ 3 203.0855 -0.28
216.1381 C14H18NO+ 7 216.1383 -1.09
219.0804 C16H11O+ 5 219.0804 -0.26
221.0267 C11H9O3S+ 5 221.0267 0.01
231.0799 C9H15N2O3S+ 6 231.0798 0.4
237.0907 C16H13O2+ 5 237.091 -1.28
247.0752 C17H11O2+ 6 247.0754 -0.77
248.0831 C17H12O2+ 6 248.0832 -0.31
249.0909 C17H13O2+ 6 249.091 -0.6
259.0757 C18H11O2+ 6 259.0754 1.39
261.091 C18H13O2+ 6 261.091 -0.1
263.0932 C9H17N3O4S+ 8 263.0934 -1.05
263.1072 C18H15O2+ 6 263.1067 1.91
275.0696 C10H15N2O5S+ 8 275.0696 0.11
289.0862 C19H13O3+ 8 289.0859 0.81
290.0812 C18H12NO3+ 9 290.0812 0.26
306.1122 C19H16NO3+ 9 306.1125 -0.82
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
55.0543 16652.1 2
56.0494 39111.2 5
57.0573 58599.3 8
58.0287 108066.1 16
58.0652 10984.9 1
63.0229 9174.3 1
65.0385 17739 2
70.065 108044.2 16
72.0807 6597966 999
74.0963 290307.1 43
79.054 18925.2 2
83.0365 16895.3 2
87.0552 36987.7 5
89.0384 118803.1 17
91.0542 434951.4 65
95.049 12712.7 1
103.0543 45217.2 6
104.0619 8266 1
105.0698 180576.3 27
110.0601 9275.8 1
110.0963 18131.2 2
112.112 221937.1 33
113.0345 13793.2 2
114.1279 12205.8 1
115.0542 716486.5 108
116.0619 36786.3 5
117.0698 4666564.5 706
118.0413 14971.9 2
118.0649 6763.6 1
119.0491 80279.1 12
123.0441 10430.5 1
124.0756 130681.6 19
125.0834 300529 45
128.0621 15859.4 2
129.0697 29294.4 4
129.1021 19074.4 2
130.0651 52991.4 8
131.0492 84396.8 12
131.0728 19294.2 2
131.0855 49018.9 7
132.0807 269499.6 40
133.0647 135017.5 20
134.0967 9961 1
135.0439 152578.3 23
137.0597 14009.4 2
142.0411 31562.4 4
142.0653 13718.1 2
142.0778 9983.5 1
143.049 73397.9 11
143.0853 12289.8 1
144.057 29776.3 4
144.0806 11372.1 1
144.0934 29277.3 4
145.0283 561061.8 84
145.0647 201555.8 30
146.0963 304353 46
147.0439 95926.3 14
148.0393 8000.7 1
149.0596 131357.3 19
150.0548 139908.5 21
152.0101 8184.6 1
155.0602 8109.2 1
157.0647 90733.1 13
157.0884 6759.2 1
157.1012 16130.3 2
158.06 813779.2 123
159.0676 23361 3
159.1167 40048.8 6
160.0755 23771.1 3
161.0596 117515.8 17
163.0389 336799.1 50
169.0648 11318.4 1
171.0803 34424.1 5
173.0597 247483.8 37
173.0833 14081.4 2
174.0913 281294.8 42
175.0389 1037945.2 157
175.0753 176763.5 26
177.0546 60352.8 9
178.0781 7026.4 1
184.0759 18154.7 2
185.0708 279371 42
186.0551 16778.1 2
188.1433 541822.8 82
189.0697 11053.4 1
189.102 13258.7 2
191.0858 10670.5 1
193.1012 7501.9 1
203.0855 16438.8 2
216.1381 98842.9 14
219.0804 12904.6 1
221.0267 25455.4 3
231.0799 27034.9 4
237.0907 27284.1 4
247.0752 40890 6
248.0831 14679.2 2
249.0909 48777.4 7
259.0757 7520.7 1
261.091 42572.7 6
263.0932 9499.2 1
263.1072 11223.6 1
275.0696 23255.4 3
289.0862 18376.1 2
290.0812 7895 1
306.1122 25617.2 3
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