ACCESSION: MSBNK-LCSB-LU026706
RECORD_TITLE: SSR 240612; 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 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 8215
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8212
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 9943113.25
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: splash10-01b9-5900000000-7ace7bd699d1848f00dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 -0.47
55.0178 C3H3O+ 1 55.0178 -0.22
55.0542 C4H7+ 1 55.0542 0.39
56.0131 C2H2NO+ 1 56.0131 -0.7
56.0495 C3H6N+ 1 56.0495 -0.23
57.0573 C3H7N+ 1 57.0573 -0.08
58.0287 C2H4NO+ 1 58.0287 -0.11
58.0651 C3H8N+ 1 58.0651 -0.12
59.0604 C2H7N2+ 1 59.0604 0.15
63.0228 C5H3+ 1 63.0229 -2.22
65.0385 C5H5+ 1 65.0386 -0.54
67.0542 C5H7+ 1 67.0542 -0.99
70.0651 C4H8N+ 1 70.0651 -0.71
71.0728 C4H9N+ 1 71.073 -1.48
72.0807 C4H10N+ 1 72.0808 -0.86
74.0964 C4H12N+ 1 74.0964 -0.9
77.0385 C6H5+ 1 77.0386 -1.57
78.0465 C6H6+ 1 78.0464 0.76
79.0542 C6H7+ 1 79.0542 -0.08
83.0365 C4H5NO+ 1 83.0366 -0.45
84.0809 C5H10N+ 1 84.0808 1.97
85.0395 C3H5N2O+ 1 85.0396 -1.76
87.0553 C3H7N2O+ 1 87.0553 -0.17
89.0385 C7H5+ 1 89.0386 -0.31
90.0465 C7H6+ 1 90.0464 0.74
91.0542 C7H7+ 1 91.0542 -0.09
93.0337 C6H5O+ 1 93.0335 2.1
95.0491 C6H7O+ 2 95.0491 -0.06
95.0854 C7H11+ 1 95.0855 -1.67
96.0807 C6H10N+ 2 96.0808 -0.88
102.0465 C8H6+ 2 102.0464 0.89
103.0542 C8H7+ 2 103.0542 -0.12
104.0496 C7H6N+ 2 104.0495 1.2
104.062 C8H8+ 2 104.0621 -0.88
105.0446 C6H5N2+ 2 105.0447 -1.14
105.0699 C8H9+ 2 105.0699 0.11
106.0651 C7H8N+ 2 106.0651 -0.69
107.0491 C7H7O+ 2 107.0491 -0.16
110.0601 C6H8NO+ 3 110.06 0.26
110.0963 C7H12N+ 2 110.0964 -1.14
111.044 C6H7O2+ 2 111.0441 -0.34
112.1121 C7H14N+ 2 112.1121 0.11
114.0463 C9H6+ 2 114.0464 -0.87
115.0542 C9H7+ 2 115.0542 0.17
116.0621 C9H8+ 2 116.0621 0.01
117.0336 C8H5O+ 3 117.0335 0.51
117.0698 C9H9+ 2 117.0699 -0.61
118.0412 C8H6O+ 3 118.0413 -0.63
119.0491 C8H7O+ 3 119.0491 -0.39
119.0853 C9H11+ 2 119.0855 -2.13
123.0441 C7H7O2+ 2 123.0441 0.07
124.0757 C7H10NO+ 3 124.0757 0.05
125.0835 C7H11NO+ 3 125.0835 -0.22
128.0494 C9H6N+ 3 128.0495 -0.76
128.0619 C10H8+ 2 128.0621 -0.9
129.0698 C10H9+ 2 129.0699 -0.63
130.0651 C9H8N+ 3 130.0651 0
131.0492 C9H7O+ 3 131.0491 0.19
131.0729 C9H9N+ 3 131.073 -0.09
131.0852 C10H11+ 2 131.0855 -2.21
132.0808 C9H10N+ 3 132.0808 -0.18
133.0647 C9H9O+ 3 133.0648 -0.34
135.044 C8H7O2+ 3 135.0441 -0.46
137.0594 C8H9O2+ 3 137.0597 -1.96
141.07 C11H9+ 2 141.0699 0.63
142.0413 C10H6O+ 4 142.0413 0.06
143.0491 C10H7O+ 4 143.0491 -0.35
143.0853 C11H11+ 2 143.0855 -1.26
144.057 C10H8O+ 4 144.057 0.2
144.0809 C10H10N+ 3 144.0808 0.58
144.0933 C11H12+ 2 144.0934 -0.18
145.0284 C9H5O2+ 4 145.0284 -0.36
145.0647 C10H9O+ 4 145.0648 -0.31
146.0964 C10H12N+ 3 146.0964 -0.43
147.044 C9H7O2+ 4 147.0441 -0.42
149.0597 C9H9O2+ 4 149.0597 -0.27
150.055 C8H8NO2+ 5 150.055 0.17
152.0102 C7H4O4+ 4 152.0104 -1.41
155.0602 C10H7N2+ 4 155.0604 -0.83
156.0805 C11H10N+ 3 156.0808 -2
157.0648 C11H9O+ 4 157.0648 -0.18
157.0887 C11H11N+ 3 157.0886 0.66
158.06 C10H8NO+ 5 158.06 -0.24
161.0595 C10H9O2+ 4 161.0597 -1.28
163.0389 C9H7O3+ 4 163.039 -0.33
165.0696 C13H9+ 3 165.0699 -1.57
171.0801 C12H11O+ 4 171.0804 -1.81
173.0597 C11H9O2+ 4 173.0597 0.15
173.0834 C11H11NO+ 6 173.0835 -0.77
174.0915 C11H12NO+ 5 174.0913 0.75
175.0391 C10H7O3+ 5 175.039 0.58
175.0753 C11H11O2+ 4 175.0754 -0.25
177.0548 C10H9O3+ 5 177.0546 0.78
178.0777 C14H10+ 3 178.0777 0.12
179.0853 C14H11+ 3 179.0855 -1.48
185.0709 C11H9N2O+ 5 185.0709 0
188.1433 C13H18N+ 5 188.1434 -0.41
189.0698 C15H9+ 3 189.0699 -0.41
191.0855 C15H11+ 3 191.0855 -0.2
202.0777 C16H10+ 3 202.0777 -0.23
203.0853 C16H11+ 3 203.0855 -1.18
217.0647 C16H9O+ 5 217.0648 -0.59
218.0726 C16H10O+ 4 218.0726 0
219.0802 C16H11O+ 5 219.0804 -1.02
231.0799 C9H15N2O3S+ 5 231.0798 0.67
247.0753 C17H11O2+ 6 247.0754 -0.34
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
53.0022 16717.6 3
53.0386 34670.3 8
55.0178 8443.8 1
55.0542 45617.8 10
56.0131 13506.7 3
56.0495 66317.2 15
57.0573 95075.4 22
58.0287 91517.2 21
58.0651 16916.7 3
59.0604 6604.6 1
63.0228 52162.7 12
65.0385 125537.9 29
67.0542 11457.5 2
70.0651 177689.5 41
71.0728 5860.5 1
72.0807 4307102 999
74.0964 126784.7 29
77.0385 20918 4
78.0465 11124.5 2
79.0542 105037.8 24
83.0365 39279.3 9
84.0809 4714.3 1
85.0395 11425.7 2
87.0553 16193.3 3
89.0385 1106219.9 256
90.0465 22353 5
91.0542 1817533.1 421
93.0337 6802.1 1
95.0491 95486.3 22
95.0854 5234.7 1
96.0807 6123.4 1
102.0465 44141 10
103.0542 332512 77
104.0496 9416.4 2
104.062 15410.3 3
105.0446 40575 9
105.0699 395032.2 91
106.0651 9538.4 2
107.0491 5487.5 1
110.0601 35687.4 8
110.0963 13581.3 3
111.044 17333.2 4
112.1121 90517.7 20
114.0463 14042.5 3
115.0542 2835148.5 657
116.0621 290236.8 67
117.0336 528667.6 122
117.0698 4017059.5 931
118.0412 25062.4 5
119.0491 53328.7 12
119.0853 12028.2 2
123.0441 19919.6 4
124.0757 211466 49
125.0835 51989.6 12
128.0494 16390.1 3
128.0619 136174.4 31
129.0698 102312.4 23
130.0651 202477.9 46
131.0492 97212.3 22
131.0729 96111.5 22
131.0852 10338.4 2
132.0808 99781.7 23
133.0647 52258.6 12
135.044 231407.8 53
137.0594 10100.1 2
141.07 23863.1 5
142.0413 514766 119
143.0491 38548.2 8
143.0853 8454 1
144.057 48577.7 11
144.0809 24047.2 5
144.0933 10122 2
145.0284 216327.5 50
145.0647 257826 59
146.0964 307107.6 71
147.044 223238.6 51
149.0597 48005.9 11
150.055 40869.5 9
152.0102 7693.8 1
155.0602 46712.7 10
156.0805 5954.3 1
157.0648 58212 13
157.0887 6231.9 1
158.06 263138.7 61
161.0595 35310.3 8
163.0389 133230.5 30
165.0696 13820 3
171.0801 13261.1 3
173.0597 54663.9 12
173.0834 20080.2 4
174.0915 17980.7 4
175.0391 53652.6 12
175.0753 159621.3 37
177.0548 23623.4 5
178.0777 47329.5 10
179.0853 15758.8 3
185.0709 157776.7 36
188.1433 40082.5 9
189.0698 64638.1 14
191.0855 30752 7
202.0777 40007 9
203.0853 28833.8 6
217.0647 5469.5 1
218.0726 5495.8 1
219.0802 9409 2
231.0799 11766.7 2
247.0753 4920.6 1
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