ACCESSION: MSBNK-Eawag_Additional_Specs-ET290205
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2016.12.08
AUTHORS: Michael Stravs, Francesco Pomati, Juliane Hollender
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Michael Stravs @ Eawag
COMMENT: CONFIDENCE Probable structure via diagnostic evidence, tentative identification (Level 2b)
COMMENT: ALGAE_TP_ID 2902
CH$NAME: BEZ-M
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C20H22ClNO4
CH$EXACT_MASS: 375.1237
CH$SMILES: CC(C(OC)=O)(OC1=CC=C(CCNC(C2=CC=C(Cl)C=C2)=O)C=C1)C
CH$IUPAC: InChI=1S/C20H22ClNO4/c1-20(2,19(24)25-3)26-17-10-4-14(5-11-17)12-13-22-18(23)15-6-8-16(21)9-7-15/h4-11H,12-13H2,1-3H3,(H,22,23)
CH$LINK: INCHIKEY
KDYYGGKDZBRIIX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
27524758
CH$LINK: PUBCHEM
CID:125389450
AC$INSTRUMENT: Q-Exactive + 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13 at 0 min, 87/13 at 5 min, 5/95 at 20 min, 5/95 at 29 min, 87/13 at 29.5 min, 87/13 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 292.1212
MS$FOCUSED_ION: PRECURSOR_M/Z 376.131
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.11
PK$SPLASH: splash10-0079-6900000000-dd908ce1a70c0cb86bd5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.38
53.002 C3HO+ 1 53.0022 -4.12
53.0386 C4H5+ 1 53.0386 -0.38
55.0179 C3H3O+ 1 55.0178 0.33
55.0541 C4H7+ 1 55.0542 -2.65
57.0699 C4H9+ 1 57.0699 -0.23
59.0491 C3H7O+ 1 59.0491 -1.23
67.0541 C5H7+ 1 67.0542 -2.54
69.0333 C4H5O+ 1 69.0335 -2.22
69.0697 C5H9+ 1 69.0699 -2.67
73.0648 C4H9O+ 1 73.0648 -0.11
75.0228 C6H3+ 1 75.0229 -1.08
77.0383 C6H5+ 1 77.0386 -3.11
78.009 C3N3+ 1 78.0087 4.03
79.054 C6H7+ 1 79.0542 -3.37
81.0696 C6H9+ 1 81.0699 -3.49
86.9994 C4H4Cl+ 1 86.9996 -2.76
91.0543 C7H7+ 1 91.0542 0.28
93.0699 C7H9+ 1 93.0699 0.58
95.0491 C6H7O+ 1 95.0491 -0.47
95.0853 C7H11+ 1 95.0855 -2.17
101.0594 C5H9O2+ 1 101.0597 -2.85
103.0542 C8H7+ 1 103.0542 -0.02
105.0334 C7H5O+ 1 105.0335 -0.75
105.0446 C6H5N2+ 1 105.0447 -1.36
105.0697 C8H9+ 1 105.0699 -1.78
107.0853 C8H11+ 1 107.0855 -2.05
110.9993 C6H4Cl+ 1 110.9996 -2.54
119.0853 C9H11+ 1 119.0855 -1.59
121.0648 C8H9O+ 2 121.0648 0.39
123.0445 C7H7O2+ 2 123.0441 3.61
129.0101 C6H6ClO+ 1 129.0102 -0.4
131.0855 C10H11+ 1 131.0855 -0.22
133.1006 C10H13+ 1 133.1012 -4.06
138.9944 C7H4ClO+ 1 138.9945 -1.2
139.0057 C9HNO+ 1 139.0053 2.83
143.0853 C11H11+ 1 143.0855 -1.27
204.1143 C13H16O2+ 2 204.1145 -0.83
222.1255 C10H21ClNO2+ 2 222.1255 -0.31
236.1406 C14H20O3+ 2 236.1407 -0.32
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
51.0229 7786.7 34
53.002 2283 10
53.0386 16094.5 71
55.0179 24768.6 110
55.0541 10356.5 46
57.0699 53625.1 238
59.0491 3315.3 14
67.0541 10903 48
69.0333 9250.3 41
69.0697 8102 36
73.0648 91332.7 406
75.0228 3836 17
77.0383 3368.3 14
78.009 9681.6 43
79.054 9293.7 41
81.0696 7212.5 32
86.9994 11571.8 51
91.0543 70813.5 315
93.0699 81653.1 363
95.0491 34023.8 151
95.0853 2951.1 13
101.0594 1897.3 8
103.0542 88147.8 392
105.0334 7043.2 31
105.0446 15144.7 67
105.0697 11678 51
107.0853 3396.9 15
110.9993 8896.9 39
119.0853 2142.7 9
121.0648 144542.2 642
123.0445 2908.9 12
129.0101 27385.2 121
131.0855 2257 10
133.1006 2185.1 9
138.9944 224577.9 999
139.0057 107126.8 476
143.0853 2441.2 10
204.1143 8819.7 39
222.1255 11833.3 52
236.1406 2245.4 9
//
