ACCESSION: MSBNK-LCSB-LU026705
RECORD_TITLE: SSR 240612; 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 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 8238
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8236
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 7826533.75
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: splash10-01b9-4900000000-8860d44797c84968d7ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.4
53.0386 C4H5+ 1 53.0386 0.32
55.0178 C3H3O+ 1 55.0178 0.13
55.0542 C4H7+ 1 55.0542 0.18
56.0131 C2H2NO+ 1 56.0131 -0.09
56.0494 C3H6N+ 1 56.0495 -0.71
57.0573 C3H7N+ 1 57.0573 -0.28
58.0287 C2H4NO+ 1 58.0287 -0.7
58.0651 C3H8N+ 1 58.0651 0.08
59.0604 C2H7N2+ 1 59.0604 -0.24
63.0227 C5H3+ 1 63.0229 -3.01
65.0385 C5H5+ 1 65.0386 -1.71
70.0651 C4H8N+ 1 70.0651 -1.04
71.073 C4H9N+ 1 71.073 0.45
72.0807 C4H10N+ 1 72.0808 -0.96
74.0963 C4H12N+ 1 74.0964 -1.41
77.0385 C6H5+ 1 77.0386 -0.98
78.0462 C6H6+ 1 78.0464 -2.08
79.0542 C6H7+ 1 79.0542 -0.66
83.0365 C4H5NO+ 2 83.0366 -1.27
84.0808 C5H10N+ 1 84.0808 0.33
85.0396 C3H5N2O+ 1 85.0396 -0.86
87.0552 C3H7N2O+ 1 87.0553 -0.69
89.0385 C7H5+ 1 89.0386 -0.65
90.0464 C7H6+ 1 90.0464 -0.53
91.0542 C7H7+ 1 91.0542 -0.34
93.0335 C6H5O+ 2 93.0335 0.46
95.049 C6H7O+ 2 95.0491 -1.02
95.0854 C7H11+ 1 95.0855 -0.95
102.0465 C8H6+ 2 102.0464 1.04
103.0542 C8H7+ 2 103.0542 -0.41
104.0497 C7H6N+ 2 104.0495 1.71
104.0621 C8H8+ 2 104.0621 0.14
105.0447 C6H5N2+ 2 105.0447 -0.34
105.0699 C8H9+ 2 105.0699 -0.11
106.065 C7H8N+ 2 106.0651 -0.97
110.06 C6H8NO+ 3 110.06 -0.57
110.0965 C7H12N+ 2 110.0964 0.32
111.0442 C6H7O2+ 2 111.0441 1.31
112.112 C7H14N+ 2 112.1121 -0.57
113.0347 C4H5N2O2+ 1 113.0346 1.07
115.0542 C9H7+ 2 115.0542 0.04
116.062 C9H8+ 2 116.0621 -0.25
117.0336 C8H5O+ 3 117.0335 0.9
117.0698 C9H9+ 2 117.0699 -0.67
118.0411 C8H6O+ 3 118.0413 -1.47
119.0491 C8H7O+ 3 119.0491 -0.52
119.0853 C9H11+ 2 119.0855 -2.13
123.044 C7H7O2+ 2 123.0441 -0.36
124.0757 C7H10NO+ 3 124.0757 0.12
125.0835 C7H11NO+ 3 125.0835 -0.22
128.0493 C9H6N+ 3 128.0495 -1.12
128.062 C10H8+ 2 128.0621 -0.42
129.0697 C10H9+ 2 129.0699 -1.22
130.0651 C9H8N+ 3 130.0651 0
131.0492 C9H7O+ 3 131.0491 0.3
131.0728 C9H9N+ 3 131.073 -1.02
131.0855 C10H11+ 2 131.0855 -0.11
132.0807 C9H10N+ 3 132.0808 -0.53
133.0647 C9H9O+ 3 133.0648 -0.69
135.044 C8H7O2+ 3 135.0441 -0.68
137.0598 C8H9O2+ 4 137.0597 1.04
141.0697 C11H9+ 2 141.0699 -1.1
142.0413 C10H6O+ 4 142.0413 0.06
142.0652 C10H8N+ 3 142.0651 0.23
142.0776 C11H10+ 2 142.0777 -0.97
143.0492 C10H7O+ 4 143.0491 0.18
143.0856 C11H11+ 2 143.0855 0.76
144.0569 C10H8O+ 4 144.057 -0.75
144.0806 C10H10N+ 3 144.0808 -0.9
144.0934 C11H12+ 2 144.0934 0.25
145.0284 C9H5O2+ 4 145.0284 -0.25
145.0647 C10H9O+ 4 145.0648 -0.42
146.0964 C10H12N+ 3 146.0964 -0.43
147.044 C9H7O2+ 4 147.0441 -0.52
148.0392 C8H6NO2+ 5 148.0393 -0.89
149.0596 C9H9O2+ 4 149.0597 -0.38
150.0549 C8H8NO2+ 5 150.055 -0.34
152.0103 C7H4O4+ 4 152.0104 -0.91
155.0605 C10H7N2+ 4 155.0604 0.64
157.0648 C11H9O+ 4 157.0648 -0.18
157.1009 C12H13+ 3 157.1012 -1.98
158.06 C10H8NO+ 5 158.06 -0.24
159.0441 C10H7O2+ 4 159.0441 0.58
159.0678 C10H9NO+ 5 159.0679 -0.22
160.0757 C10H10NO+ 5 160.0757 -0.1
161.0596 C10H9O2+ 4 161.0597 -0.71
163.0389 C9H7O3+ 4 163.039 -0.52
165.0697 C13H9+ 3 165.0699 -0.83
171.0803 C12H11O+ 4 171.0804 -0.92
173.0597 C11H9O2+ 4 173.0597 0.06
173.0834 C11H11NO+ 6 173.0835 -0.77
174.0914 C11H12NO+ 5 174.0913 0.31
175.0389 C10H7O3+ 4 175.039 -0.12
175.0753 C11H11O2+ 4 175.0754 -0.08
177.0545 C10H9O3+ 4 177.0546 -0.43
178.078 C14H10+ 3 178.0777 1.92
179.0854 C14H11+ 3 179.0855 -0.46
184.0757 C12H10NO+ 6 184.0757 0.04
185.0709 C11H9N2O+ 5 185.0709 0
188.1433 C13H18N+ 5 188.1434 -0.16
189.0699 C15H9+ 3 189.0699 0.15
191.0854 C15H11+ 3 191.0855 -0.76
193.101 C15H13+ 3 193.1012 -0.94
202.0774 C16H10+ 3 202.0777 -1.36
203.0854 C16H11+ 3 203.0855 -0.66
205.1008 C8H17N2O2S+ 4 205.1005 1.32
217.0647 C16H9O+ 5 217.0648 -0.52
218.0724 C16H10O+ 5 218.0726 -0.77
219.0803 C16H11O+ 5 219.0804 -0.61
237.0912 C16H13O2+ 6 237.091 0.91
247.0751 C17H11O2+ 6 247.0754 -1.02
248.0833 C17H12O2+ 6 248.0832 0.55
249.0911 C17H13O2+ 6 249.091 0.57
261.0913 C18H13O2+ 6 261.091 1.3
263.0934 C9H17N3O4S+ 8 263.0934 -0.01
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
53.0022 11793.8 2
53.0386 9385.9 1
55.0178 6106.4 1
55.0542 23935.1 4
56.0131 11391 2
56.0494 46915.6 9
57.0573 71696.4 14
58.0287 89047.4 18
58.0651 17778.9 3
59.0604 8227.8 1
63.0227 19434.1 3
65.0385 37194.8 7
70.0651 129340.9 26
71.073 5468.1 1
72.0807 4884564 999
74.0963 173525.7 35
77.0385 8340.1 1
78.0462 5254.2 1
79.0542 55011.6 11
83.0365 30615.3 6
84.0808 5700.9 1
85.0396 9412.9 1
87.0552 31295.5 6
89.0385 423510.9 86
90.0464 5553.8 1
91.0542 847628.4 173
93.0335 4952.1 1
95.049 42804.7 8
95.0854 14251.2 2
102.0465 14267.2 2
103.0542 162629.4 33
104.0497 5445.4 1
104.0621 9412.1 1
105.0447 17559 3
105.0699 292256.2 59
106.065 6702.7 1
110.06 23987.4 4
110.0965 17238 3
111.0442 12083.7 2
112.112 130546.8 26
113.0347 7511.3 1
115.0542 1543747.5 315
116.062 122656.9 25
117.0336 309697.8 63
117.0698 4752008 971
118.0411 16694.1 3
119.0491 85117.7 17
119.0853 13526.6 2
123.044 16842 3
124.0757 169215 34
125.0835 138154.6 28
128.0493 8259.1 1
128.062 44068 9
129.0697 67784.7 13
130.0651 141984.6 29
131.0492 106845 21
131.0728 61296.1 12
131.0855 32464.8 6
132.0807 194351.3 39
133.0647 94850.7 19
135.044 249605.2 51
137.0598 14004.5 2
141.0697 10952.1 2
142.0413 171125 34
142.0652 13830.5 2
142.0776 20162.8 4
143.0492 59725.1 12
143.0856 12680.1 2
144.0569 61231.1 12
144.0806 20688.6 4
144.0934 16495.1 3
145.0284 473554.4 96
145.0647 204672.4 41
146.0964 444331.6 90
147.044 218129.6 44
148.0392 7040.7 1
149.0596 63422.2 12
150.0549 78230.7 15
152.0103 11090.5 2
155.0605 26179.6 5
157.0648 79446.1 16
157.1009 8168.5 1
158.06 531534.6 108
159.0441 5546.2 1
159.0678 29450.8 6
160.0757 15662.2 3
161.0596 67338.8 13
163.0389 306516.7 62
165.0697 6043.9 1
171.0803 20750 4
173.0597 142756.7 29
173.0834 16263.8 3
174.0914 90058.5 18
175.0389 285619.5 58
175.0753 234547.8 47
177.0545 54064.4 11
178.078 17439.2 3
179.0854 15519.4 3
184.0757 8936.1 1
185.0709 256491.6 52
188.1433 197963.7 40
189.0699 33485.9 6
191.0854 33877.5 6
193.101 5924.3 1
202.0774 13186.1 2
203.0854 23507 4
205.1008 10300.4 2
217.0647 7583.7 1
218.0724 8263 1
219.0803 17162.5 3
237.0912 15359.8 3
247.0751 19793.6 4
248.0833 9725.7 1
249.0911 20165.4 4
261.0913 10603.6 2
263.0934 6011.4 1
//
