ACCESSION: MSBNK-Eawag_Additional_Specs-ET290202
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-0079-1921000000-f7ec722b18c420a97cef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -1.82
57.07 C4H9+ 1 57.0699 2.44
69.0335 C4H5O+ 1 69.0335 -0.45
73.0648 C4H9O+ 1 73.0648 0.63
81.0698 C6H9+ 1 81.0699 -1.42
95.0855 C7H11+ 1 95.0855 0.08
97.0647 C6H9O+ 1 97.0648 -1.09
101.0598 C5H9O2+ 2 101.0597 0.54
105.0321 C5H3N3+ 1 105.0321 -0.32
109.1012 C8H13+ 1 109.1012 0.12
113.0598 C6H9O2+ 2 113.0597 0.78
121.0649 C8H9O+ 2 121.0648 0.52
123.1167 C9H15+ 1 123.1168 -1.12
127.1119 C8H15O+ 2 127.1117 1.43
135.0806 C9H11O+ 2 135.0804 1.09
135.1167 C10H15+ 1 135.1168 -0.89
138.9946 C7H4ClO+ 1 138.9945 0.33
141.0547 C7H9O3+ 2 141.0546 0.69
149.06 C6H12ClNO+ 2 149.0602 -1.22
161.0962 C11H13O+ 2 161.0961 0.85
179.108 C8H18ClNO+ 1 179.1071 4.87
204.1147 C13H16O2+ 2 204.1145 0.97
222.1252 C13H18O3+ 2 222.125 0.64
235.1403 C10H21NO5+ 1 235.1414 -4.85
236.1403 C14H20O3+ 2 236.1407 -1.55
259.1343 C13H22ClNO2+ 2 259.1334 3.55
276.0787 C15H15ClNO2+ 2 276.0786 0.54
316.1099 C18H19ClNO2+ 1 316.1099 -0.03
326.0938 C19H17ClNO2+ 1 326.0942 -1.46
344.1042 C19H19ClNO3+ 1 344.1048 -1.86
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
55.0177 4367.7 9
57.07 14003.3 31
69.0335 21390.8 48
73.0648 64287.8 145
81.0698 1784.8 4
95.0855 3132.3 7
97.0647 4045.4 9
101.0598 82903.5 187
105.0321 1656 3
109.1012 2928.9 6
113.0598 57328.2 129
121.0649 220003.5 497
123.1167 1939.9 4
127.1119 2522.8 5
135.0806 2367.5 5
135.1167 1935.7 4
138.9946 441750.9 999
141.0547 10922.4 24
149.06 4521.2 10
161.0962 34092.2 77
179.108 2441 5
204.1147 26216.7 59
222.1252 36647.6 82
235.1403 2135.6 4
236.1403 2233.6 5
259.1343 7407.2 16
276.0787 192116.6 434
316.1099 109465.5 247
326.0938 7533.2 17
344.1042 2468.1 5
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