ACCESSION: MSBNK-Eawag_Additional_Specs-ET290207
RECORD_TITLE: BEZ-M; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-0fbj-9400000000-0de0347944f265dee8f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.18
53.0021 C3HO+ 1 53.0022 -0.95
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.75
55.0541 C4H7+ 1 55.0542 -2.72
57.0335 C3H5O+ 1 57.0335 -0.09
57.0698 C4H9+ 1 57.0699 -0.97
59.0489 C3H7O+ 1 59.0491 -3.69
65.0387 C5H5+ 1 65.0386 1.32
67.0541 C5H7+ 1 67.0542 -1.17
69.0698 C5H9+ 1 69.0699 -1.78
73.0648 C4H9O+ 1 73.0648 -0.11
74.015 C6H2+ 1 74.0151 -0.87
75.0229 C6H3+ 1 75.0229 -0.27
77.0385 C6H5+ 1 77.0386 -0.93
78.0463 C6H6+ 1 78.0464 -1.36
79.0542 C6H7+ 1 79.0542 -0.48
80.0495 C5H6N+ 1 80.0495 0.18
81.0332 C5H5O+ 1 81.0335 -3.01
84.9837 C4H2Cl+ 1 84.984 -3.07
86.9999 C4H4Cl+ 1 86.9996 3.47
91.0542 C7H7+ 1 91.0542 0.2
93.0336 C6H5O+ 2 93.0335 0.83
93.0701 C7H9+ 1 93.0699 1.97
94.0416 C6H6O+ 2 94.0413 2.57
95.0491 C6H7O+ 1 95.0491 0.01
102.0464 C8H6+ 1 102.0464 0.17
103.0542 C8H7+ 1 103.0542 -0.47
105.0447 C6H5N2+ 1 105.0447 0.02
110.9996 C6H4Cl+ 1 110.9996 0.41
111.0436 C6H7O2+ 1 111.0441 -3.74
115.0542 C9H7+ 1 115.0542 -0.06
119.0492 C8H7O+ 2 119.0491 0.41
121.0646 C8H9O+ 1 121.0648 -1.31
128.0618 C10H8+ 1 128.0621 -2.22
129.0102 C6H6ClO+ 1 129.0102 -0.04
138.9945 C7H4ClO+ 1 138.9945 0
139.0057 C9HNO+ 1 139.0053 3.16
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0151 7576 69
51.0229 28582.6 262
53.0021 10229.4 93
53.0386 35610.3 326
55.0179 16620.2 152
55.0541 8597.6 78
57.0335 1834.6 16
57.0698 12253.3 112
59.0489 2579.7 23
65.0387 25019.1 229
67.0541 7897.5 72
69.0698 2609.2 23
73.0648 22108.7 202
74.015 8551.8 78
75.0229 96475.5 884
77.0385 28385.5 260
78.0463 2452.3 22
79.0542 9117.1 83
80.0495 1947.5 17
81.0332 5841.1 53
84.9837 3686.5 33
86.9999 14094 129
91.0542 76335.5 700
93.0336 2080.5 19
93.0701 7240.1 66
94.0416 3484.4 31
95.0491 108927.4 999
102.0464 2753 25
103.0542 40036.5 367
105.0447 51300.5 470
110.9996 22859.6 209
111.0436 2514.1 23
115.0542 4049.2 37
119.0492 2256 20
121.0646 3937 36
128.0618 4311.7 39
129.0102 36849.6 337
138.9945 7650.2 70
139.0057 81708.2 749
//
