ACCESSION: MSBNK-LCSB-LU031006
RECORD_TITLE: Ingliforib; 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 310
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 9076
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9074
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Ingliforib
CH$NAME: 5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H24ClN3O5
CH$EXACT_MASS: 457.1404
CH$SMILES: O[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1C[C@H](O)[C@H](O)C1
CH$IUPAC: InChI=1S/C23H24ClN3O5/c24-15-6-7-16-14(9-15)10-18(25-16)22(31)26-17(8-13-4-2-1-3-5-13)21(30)23(32)27-11-19(28)20(29)12-27/h1-7,9-10,17,19-21,25,28-30H,8,11-12H2,(H,26,31)/t17-,19-,20+,21+/m0/s1
CH$LINK: CAS
186392-65-4
CH$LINK: KEGG
D04537
CH$LINK: PUBCHEM
CID:6451325
CH$LINK: INCHIKEY
GVDRRZOORHCTAN-MJUUVYJYSA-N
CH$LINK: CHEMSPIDER
4953797
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 17.390 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 458.1477
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7148292
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: splash10-00di-1900000000-0e300840399419a7c694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.4
55.0179 C3H3O+ 2 55.0178 0.96
56.0495 C3H6N+ 1 56.0495 0.45
57.0335 C3H5O+ 2 57.0335 -0.05
58.0651 C3H8N+ 1 58.0651 0.01
60.0445 C2H6NO+ 1 60.0444 1.54
65.0386 C5H5+ 1 65.0386 -0.3
68.0494 C4H6N+ 1 68.0495 -0.43
69.0334 C4H5O+ 2 69.0335 -1.38
70.065 C4H8N+ 1 70.0651 -1.15
72.0445 C3H6NO+ 2 72.0444 1.27
72.984 C3H2Cl+ 1 72.984 0.66
79.0543 C6H7+ 1 79.0542 0.69
80.0494 C5H6N+ 1 80.0495 -0.45
81.0335 C5H5O+ 2 81.0335 -0.24
84.0444 C4H6NO+ 2 84.0444 -0.02
86.0601 C4H8NO+ 2 86.06 0.13
86.9996 C4H4Cl+ 1 86.9996 0.43
90.0339 C6H4N+ 1 90.0338 0.6
91.0542 C7H7+ 1 91.0542 0.25
93.0699 C7H9+ 1 93.0699 0.53
95.0492 C6H7O+ 3 95.0491 0.34
98.0602 C5H8NO+ 2 98.06 2.01
98.9996 C5H4Cl+ 1 98.9996 0.18
102.034 C7H4N+ 1 102.0338 1.37
103.0542 C8H7+ 1 103.0542 0.18
104.0706 C4H10NO2+ 2 104.0706 0.28
105.0448 C6H5N2+ 1 105.0447 0.89
105.0699 C8H9+ 1 105.0699 0.47
108.0443 C6H6NO+ 2 108.0444 -0.73
110.9997 C6H4Cl+ 1 110.9996 0.51
114.034 C8H4N+ 1 114.0338 1.17
115.0543 C9H7+ 1 115.0542 0.44
116.0707 C5H10NO2+ 2 116.0706 0.66
117.0573 C8H7N+ 1 117.0573 0.2
117.0699 C9H9+ 1 117.0699 0.37
118.0652 C8H8N+ 1 118.0651 1.01
119.0366 C7H5NO+ 2 119.0366 0.4
119.0733 C8H9N+ 1 119.073 2.76
120.0808 C8H10N+ 1 120.0808 0.55
122.9996 C7H4Cl+ 1 122.9996 -0.16
123.995 C6H3ClN+ 2 123.9949 0.88
126.0106 C6H5ClN+ 3 126.0105 0.38
126.055 C6H8NO2+ 2 126.055 0.48
126.9946 C6H4ClO+ 2 126.9945 0.27
129.0103 C6H6ClO+ 2 129.0102 1.26
130.04 C7H4N3+ 4 130.04 0.16
130.065 C9H8N+ 1 130.0651 -0.82
131.0732 C9H9N+ 1 131.073 1.89
132.0444 C8H6NO+ 2 132.0444 -0.12
132.0808 C9H10N+ 1 132.0808 0.4
133.0522 C8H7NO+ 2 133.0522 0.25
133.0646 C9H9O+ 3 133.0648 -1.15
137.0028 C7H4ClN+ 2 137.0027 1.2
139.0057 C6H4ClN2+ 2 139.0058 -0.41
140.0262 C7H7ClN+ 3 140.0262 0.03
144.0656 C6H10NO3+ 2 144.0655 0.78
145.0053 C6H6ClO2+ 4 145.0051 1.58
145.0648 C10H9O+ 3 145.0648 0.32
150.0106 C8H5ClN+ 3 150.0105 0.39
151.0184 C8H6ClN+ 3 151.0183 0.71
152.0265 C8H7ClN+ 3 152.0262 2.03
155.0007 C6H4ClN2O+ 2 155.0007 0.45
155.0602 C10H7N2+ 3 155.0604 -1.23
162.0552 C9H8NO2+ 2 162.055 1.49
162.0759 C6H12NO4+ 2 162.0761 -1.12
164.0012 C7H3ClN3+ 3 164.001 1.38
164.0259 C9H7ClN+ 4 164.0262 -1.45
164.9976 C8H4ClNO+ 2 164.9976 0.29
166.0054 C8H5ClNO+ 3 166.0054 0.13
168.0211 C8H7ClNO+ 3 168.0211 0.16
178.0054 C9H5ClNO+ 3 178.0054 0.14
179.9849 C8H3ClNO2+ 2 179.9847 1.15
182.037 C9H9ClNO+ 3 182.0367 1.38
183.0082 C8H6ClNO2+ 5 183.0082 0.28
197.0241 C9H8ClNO2+ 4 197.0238 1.72
218.1173 C13H16NO2+ 4 218.1176 -1.06
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
53.0387 11515.7 3
55.0179 11523.9 3
56.0495 9413.5 2
57.0335 12029.7 3
58.0651 121154.7 36
60.0445 7391.5 2
65.0386 31695.3 9
68.0494 171548.2 51
69.0334 12548.3 3
70.065 16571.6 4
72.0445 6413.3 1
72.984 9989.4 2
79.0543 22363.6 6
80.0494 17716.3 5
81.0335 23871.7 7
84.0444 4078.5 1
86.0601 154551.8 46
86.9996 8467.7 2
90.0339 142676.7 42
91.0542 420390.7 125
93.0699 67846 20
95.0492 46721.3 13
98.0602 9041.6 2
98.9996 141566.4 42
102.034 9661.9 2
103.0542 387606.3 115
104.0706 129605.8 38
105.0448 14961.6 4
105.0699 76068.3 22
108.0443 23707 7
110.9997 13340.9 3
114.034 17620.7 5
115.0543 255668.8 76
116.0707 7277.8 2
117.0573 173808.8 51
117.0699 31280.9 9
118.0652 9682.9 2
119.0366 34194.2 10
119.0733 4105 1
120.0808 480711 143
122.9996 3341321.2 999
123.995 10016.8 2
126.0106 94372.1 28
126.055 7332.4 2
126.9946 9568.9 2
129.0103 17368.3 5
130.04 31457.4 9
130.065 32195.3 9
131.0732 11695 3
132.0444 21060.7 6
132.0808 55192.2 16
133.0522 95967.5 28
133.0646 28424.3 8
137.0028 8303.6 2
139.0057 36428 10
140.0262 4563.2 1
144.0656 29534.8 8
145.0053 4317.6 1
145.0648 4592.6 1
150.0106 309797.7 92
151.0184 24265.9 7
152.0265 4153.4 1
155.0007 3815.5 1
155.0602 6458.2 1
162.0552 9505 2
162.0759 6712.1 2
164.0012 6262.8 1
164.0259 3400.5 1
164.9976 201791.3 60
166.0054 63065.4 18
168.0211 312097.1 93
178.0054 952184.7 284
179.9849 4634 1
182.037 8639.1 2
183.0082 165792.5 49
197.0241 32748.9 9
218.1173 3442.9 1
//
