ACCESSION: MSBNK-CASMI_2016-SM823154
RECORD_TITLE: Monobenzyl phthalate; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8231
CH$NAME: Monobenzyl phthalate
CH$NAME: 2-phenylmethoxycarbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H12O4
CH$EXACT_MASS: 256.07356
CH$SMILES: OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
CH$LINK: CAS
2528-16-7
CH$LINK: PUBCHEM
CID:31736
CH$LINK: INCHIKEY
XIKIUQUXDNHBFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29430
CH$LINK: COMPTOX
DTXSID9043938
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.562 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0662
MS$FOCUSED_ION: PRECURSOR_M/Z 255.0663
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 2.3.1
PK$SPLASH: splash10-0a59-0970000000-fa1c2407813f2b87e224
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0446 C7H7O2- 1 123.0452 -4.51
133.0293 C8H5O2- 1 133.0295 -1.66
137.0608 C8H9O2- 1 137.0608 -0.3
147.0087 C8H3O3- 1 147.0088 -0.38
149.0244 C8H5O3- 1 149.0244 -0.21
151.04 C8H7O3- 1 151.0401 -0.66
165.0192 C8H5O4- 1 165.0193 -1.09
179.0349 C9H7O4- 1 179.035 -0.4
180.0579 C13H8O- 1 180.0581 -0.83
181.0661 C13H9O- 1 181.0659 1.34
183.0815 C13H11O- 1 183.0815 -0.16
190.9984 C9H3O5- 1 190.9986 -0.79
197.0609 C13H9O2- 1 197.0608 0.49
211.0764 C14H11O2- 1 211.0765 -0.33
227.0718 C14H11O3- 1 227.0714 2.03
237.0556 C15H9O3- 1 237.0557 -0.5
255.0663 C15H11O4- 1 255.0663 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
123.0446 72716.9 60
133.0293 13640.4 11
137.0608 12884.2 10
147.0087 229745.8 191
149.0244 129351 107
151.04 98435.6 82
165.0192 36924.7 30
179.0349 72406.4 60
180.0579 3600.2 2
181.0661 29509.5 24
183.0815 1148045.8 956
190.9984 22027.6 18
197.0609 27306.3 22
211.0764 277068.8 230
227.0718 5298.5 4
237.0556 24927.8 20
255.0663 1199197.5 999
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