ACCESSION: MSBNK-Eawag_Additional_Specs-ET290209
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 180%; 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 180 % (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: splash10-0fi0-9000000000-2c0b91bb6cf8fd884c67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.18
52.0306 C4H4+ 1 52.0308 -3.04
53.0021 C3HO+ 1 53.0022 -1.88
53.0386 C4H5+ 1 53.0386 0.41
55.0177 C3H3O+ 1 55.0178 -2.86
55.0542 C4H7+ 1 55.0542 0.19
63.0229 C5H3+ 1 63.0229 -0.72
65.0386 C5H5+ 1 65.0386 0.62
66.0464 C5H6+ 1 66.0464 -0.69
74.0151 C6H2+ 1 74.0151 -0.05
75.0229 C6H3+ 1 75.0229 -0.37
76.0305 C6H4+ 1 76.0308 -2.81
77.0386 C6H5+ 1 77.0386 0.16
78.0463 C6H6+ 1 78.0464 -1.16
81.0333 C5H5O+ 1 81.0335 -2.17
84.9839 C4H2Cl+ 1 84.984 -0.46
89.0386 C7H5+ 1 89.0386 0.2
91.0543 C7H7+ 1 91.0542 1.04
94.0412 C6H6O+ 1 94.0413 -1.33
95.0492 C6H7O+ 2 95.0491 0.73
102.0464 C8H6+ 1 102.0464 0.47
105.0448 C6H5N2+ 1 105.0447 0.96
115.0543 C9H7+ 1 115.0542 0.27
129.0102 C6H6ClO+ 1 129.0102 0.07
139.0055 C9HNO+ 1 139.0053 1.84
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 33649.2 322
51.0229 81644.8 781
52.0306 2000.5 19
53.0021 9518 91
53.0386 13772.6 131
55.0177 3335.6 31
55.0542 2164.1 20
63.0229 3506.7 33
65.0386 26937.9 257
66.0464 2986.6 28
74.0151 68279 653
75.0229 104374 999
76.0305 4182.4 40
77.0386 18067 172
78.0463 3352.5 32
81.0333 2165.2 20
84.9839 14924.1 142
89.0386 2224.4 21
91.0543 18793.3 179
94.0412 2006.5 19
95.0492 33326.9 318
102.0464 3680.6 35
105.0448 23870.3 228
115.0543 9841.1 94
129.0102 2633.4 25
139.0055 4178.4 39
//
