ACCESSION: MSBNK-ACES_SU-AS000064
RECORD_TITLE: Propylparaben; 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$NAME: Propylparaben
CH$NAME: Propyl 4-hydroxybenzoate
CH$COMPOUND_CLASS: Preservatives; Personnal Care Products; Parabens
CH$FORMULA: C₁₀H₁₂O₃
CH$EXACT_MASS: 180.0786
CH$SMILES: O=C(OCCC)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

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 14.541600
AC$CHROMATOGRAPHY: UOA_RTI 530.6100
AC$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$FOCUSED_ION: BASE_PEAK 179.07137
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0716
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-004r-2900000000-8b0e14da19a19cc0d85d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  57.03452 39583 17
  91.01901 41676 18
  92.02692 335917 147
  93.03444 452485 199
  94.03802 28549 13
  95.0137 125777 55
  95.01443 122418 54
  96.01724 11700 5
  108.02173 139686 61
  121.03062 13375 6
  123.00824 27232 12
  136.01686 580864 255
  137.0239 322220 141
  137.02541 330255 145
  138.0278 36060 16
  164.05167 14916 7
  177.09402 11513 5
  179.07137 2275726 999
  180.07491 197972 87
  180.08171 336446 148
  180.98918 41039 18
  181.07678 12927 6
  181.0856 44775 20
//