ACCESSION: MSBNK-ACES_SU-AS000038
RECORD_TITLE: Bisphenol A; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Bisphenol A
CH$NAME: 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CH$COMPOUND_CLASS: Plastices and Rubber; Epoxy Resins; Polymers; Benzene Derivatives; Phenols; Bisphenols; Fire retardant
CH$FORMULA: C₁₅H₁₆O₂
CH$EXACT_MASS: 228.1150
CH$SMILES: OC1=CC=C(C=C1)C(C2=CC=C(O)C=C2)(C)C
CH$IUPAC: InChI=1S/C15H16O2/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12/h3-10,16-17H,1-2H3

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.039800
AC$CHROMATOGRAPHY: UOA_RTI 559.2100
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 227.10783
MS$FOCUSED_ION: PRECURSOR_M/Z 227.1081
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-004i-0190000000-35ba59b7e97e89de81e4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  93.03419 53087 16
  93.03516 52551 16
  133.06641 256009 79
  134.06953 33114 10
  192.90224 501933 155
  211.07652 730756 226
  212.08 107912 33
  214.4225 41866 13
  227.10783 3225963 999
  227.19971 33560 10
  227.2043 33496 10
  228.11092 532654 165
  228.87793 1218374 377
  229.11229 33409 10
//