ACCESSION: MSBNK-Antwerp_Univ-AN114129
RECORD_TITLE: 6-Hydroxy Monopropylheptylphthalate; LC-ESI-QTOF; MS2; CE: 25eV; R=7000; [M-H]-
DATE: 2021.08.05
AUTHORS: Belova L, Covaci A, University of Antwerp, Belgium; Caballero-Casero N, University of Cordoba, Spain.
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1141
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: 6-Hydroxy Monopropylheptylphthalate
CH$NAME: Monopropylheptylphthalate 6-Hydroxy
CH$NAME: 2-(6-hydroxy-2-propylheptoxy)carbonylbenzoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₆O₅
CH$EXACT_MASS: 322.1780
CH$SMILES: CCCC(CCCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
CH$IUPAC: InChI=1S/C18H26O5/c1-3-7-14(9-6-8-13(2)19)12-23-18(22)16-11-5-4-10-15(16)17(20)21/h4-5,10-11,13-14,19H,3,6-9,12H2,1-2H3,(H,20,21)
CH$LINK: PUBCHEM CID:131668311
CH$LINK: INCHIKEY KNDRVUYMYPIFIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 48062696
CH$LINK: COMPTOX DTXSID801009358

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-1495
AC$CHROMATOGRAPHY: COLUMN_NAME ZORBAX Extend-C18 3.5um, 2.1x50mm, Agilent Technologies
AC$CHROMATOGRAPHY: FLOW_GRADIENT 80/20 at 0 min, 80/20 at 0.5 min, 5/95 at 6 min, 5/95 at 7 min, 80/20 at 7.1 min, 80/20 at 10 min
AC$CHROMATOGRAPHY: FLOW_RATE 350 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.248 min

MS$FOCUSED_ION: BASE_PEAK 321.1716
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1707
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 58768.91
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 3.1.1

PK$SPLASH: splash10-00b9-8900000000-5902b6d5c39448f7d49f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0348 C3H5O- 1 57.0346 3.45
  75.0237 C6H3- 1 75.024 -4.65
  77.0402 C6H5- 1 77.0397 6.51
  85.067 C5H9O- 1 85.0659 13.22
  103.0209 C7H3O- 1 103.0189 19.39
  119.0126 C7H3O2- 1 119.0139 -10.4
  121.0297 C7H5O2- 1 121.0295 1.76
  127.1133 C8H15O- 1 127.1128 3.25
  141.1286 C9H17O- 1 141.1285 0.75
  147.0079 C8H3O3- 1 147.0088 -5.8
  171.1411 C10H19O2- 1 171.1391 11.75
  173.1541 C10H21O2- 1 173.1547 -3.63
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0348 373.9 16
  75.0237 536.2 23
  77.0402 22354.3 999
  85.067 218.6 9
  103.0209 349 15
  119.0126 227.1 10
  121.0297 21172.1 946
  127.1133 479.5 21
  141.1286 865.3 38
  147.0079 826.3 36
  171.1411 1260.2 56
  173.1541 265.5 11
//