ACCESSION: MSBNK-LCSB-LU026702
RECORD_TITLE: SSR 240612; LC-ESI-QFT; MS2; CE: 30; 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 8247
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8245
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 6547336.5
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-3491000000-2e2ee289d9fb1ba1ee10
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 -0.44
70.0651 C4H8N+ 1 70.0651 -0.71
72.0807 C4H10N+ 1 72.0808 -0.86
74.0964 C4H12N+ 1 74.0964 -0.9
91.0543 C7H7+ 1 91.0542 0.33
100.0756 C5H10NO+ 2 100.0757 -0.56
105.0699 C8H9+ 2 105.0699 0.11
112.1121 C7H14N+ 2 112.1121 -0.23
114.1278 C7H16N+ 2 114.1277 0.72
115.0548 C9H7+ 2 115.0542 5.15
117.0698 C9H9+ 2 117.0699 -0.61
124.0756 C7H10NO+ 3 124.0757 -0.56
125.0835 C7H11NO+ 3 125.0835 -0.1
129.1022 C6H13N2O+ 2 129.1022 -0.39
131.0492 C9H7O+ 3 131.0491 0.07
132.0807 C9H10N+ 3 132.0808 -0.3
134.0963 C9H12N+ 3 134.0964 -0.7
135.044 C8H7O2+ 3 135.0441 -0.12
143.0492 C10H7O+ 4 143.0491 0.61
144.0574 C10H8O+ 4 144.057 3.17
145.0283 C9H5O2+ 4 145.0284 -0.88
145.0648 C10H9O+ 4 145.0648 0.32
149.0597 C9H9O2+ 4 149.0597 0.03
150.0549 C8H8NO2+ 5 150.055 -0.24
155.081 C7H11N2O2+ 3 155.0815 -3.07
157.0649 C11H9O+ 4 157.0648 0.89
158.06 C10H8NO+ 5 158.06 -0.14
159.1169 C12H15+ 3 159.1168 0.67
160.0756 C10H10NO+ 5 160.0757 -0.77
161.0595 C10H9O2+ 4 161.0597 -1.28
173.0601 C11H9O2+ 4 173.0597 2.09
174.0914 C11H12NO+ 5 174.0913 0.4
175.039 C10H7O3+ 4 175.039 -0.03
184.0758 C12H10NO+ 5 184.0757 0.54
188.1434 C13H18N+ 5 188.1434 0.08
192.0655 C10H10NO3+ 7 192.0655 -0.18
216.1383 C14H18NO+ 6 216.1383 -0.17
221.0266 C11H9O3S+ 6 221.0267 -0.4
230.0448 C12H8NO4+ 8 230.0448 0.07
231.1491 C14H19N2O+ 7 231.1492 -0.34
237.0909 C16H13O2+ 6 237.091 -0.57
242.1539 C16H20NO+ 8 242.1539 -0.34
245.2011 C16H25N2+ 8 245.2012 -0.61
247.0754 C17H11O2+ 6 247.0754 0.1
249.0908 C17H13O2+ 6 249.091 -0.9
254.1179 C16H16NO2+ 8 254.1176 1.27
259.1439 C15H19N2O2+ 7 259.1441 -0.7
261.091 C18H13O2+ 6 261.091 -0.1
264.1016 C17H14NO2+ 9 264.1019 -1.13
271.1806 C17H23N2O+ 7 271.1805 0.41
275.0696 C10H15N2O5S+ 8 275.0696 0
277.0858 C18H13O3+ 7 277.0859 -0.56
289.0862 C19H13O3+ 7 289.0859 1.13
306.1125 C19H16NO3+ 10 306.1125 -0.03
346.1802 C23H24NO2+ 11 346.1802 0
348.1594 C22H22NO3+ 11 348.1594 -0.13
370.0744 C19H16NO5S+ 9 370.0744 0.02
372.2646 C22H34N3O2+ 9 372.2646 0.19
407.1966 C24H27N2O4+ 10 407.1965 0.19
447.2279 C27H31N2O4+ 11 447.2278 0.21
520.3176 C25H48N2O7S+ 13 520.3177 -0.2
543.1588 C38H23O4+ 12 543.1591 -0.52
684.2725 C38H42N3O7S+ 4 684.2738 -1.83
757.3634 C42H53N4O7S+ 1 757.3629 0.65
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
58.0287 31548.2 4
70.0651 12499.9 1
72.0807 2719448 360
74.0964 626539.8 83
91.0543 17238.9 2
100.0756 75822.2 10
105.0699 11898.2 1
112.1121 390223.2 51
114.1278 25591.6 3
115.0548 22418.2 2
117.0698 329176.9 43
124.0756 25237.7 3
125.0835 57912.4 7
129.1022 73900 9
131.0492 21043 2
132.0807 71949.2 9
134.0963 8096.8 1
135.044 12283.7 1
143.0492 14160.2 1
144.0574 16893.4 2
145.0283 9245.2 1
145.0648 33265.6 4
149.0597 273356.2 36
150.0549 214620 28
155.081 8678.7 1
157.0649 9039.1 1
158.06 430763.2 57
159.1169 8684.1 1
160.0756 16166.7 2
161.0595 21706.3 2
173.0601 8240.7 1
174.0914 102960.9 13
175.039 1735108.8 229
184.0758 40815.4 5
188.1434 140270.4 18
192.0655 120881.3 16
216.1383 7537407.5 999
221.0266 180032 23
230.0448 80384.6 10
231.1491 245422.5 32
237.0909 11542.3 1
242.1539 128614.8 17
245.2011 38312.3 5
247.0754 37623.8 4
249.0908 23287.6 3
254.1179 27168.2 3
259.1439 258839.9 34
261.091 8339.7 1
264.1016 9228.1 1
271.1806 27410.5 3
275.0696 9144 1
277.0858 7835.1 1
289.0862 51664.4 6
306.1125 560486.3 74
346.1802 54884.4 7
348.1594 370349.6 49
370.0744 309231 40
372.2646 262680.2 34
407.1966 322376.4 42
447.2279 66175.3 8
520.3176 45747.2 6
543.1588 125810.7 16
684.2725 16858.1 2
757.3634 65643.2 8
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