ACCESSION: MSBNK-Eawag_Additional_Specs-ET090604
RECORD_TITLE: MEX_178.1226_10.2; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2016.03.17 (Created 2015.09.25, modified 2016.02.03)
AUTHORS: R. Gulde, E. Schymanski, K. Fenner, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Gulde, R.; Meier, U.; Schymanski, E. L.; Kohler, H.-P. E.; Helbling, D. E.; Derrer, S.; Rentsch, D.; Fenner, K. Systematic Exploration of Biotransformation Reactions of Amine-Containing Micropollutants in Activated Sludge. Environmental Science & Technology 2016, 50 (6), 2908–20. DOI:10.1021/acs.est.5b05186
COMMENT: CONFIDENCE Tentative identification: substance class known (Level 3)
COMMENT: INTERNAL_ID 906

CH$NAME: MEX_178.1226_10.2
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₁H₁₅NO
CH$EXACT_MASS: 177.1154
CH$SMILES: N/A
CH$IUPAC: N/A

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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3.0x150mm, Waters with guard column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 5/95 at 15 min, 5/95 at 20 min, 95/5 at 20.1 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 178.1226
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 1.99.7

PK$SPLASH: splash10-0a4i-9200000000-d46f6424250131634f0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.73
  53.0385 C4H5+ 1 53.0386 -1.26
  53.9975 C2NO+ 1 53.9974 1.11
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0573 C3H7N+ 1 57.0573 -0.01
  58.0651 C3H8N+ 1 58.0651 0.25
  59.0492 C3H7O+ 1 59.0491 0.66
  91.0544 C7H7+ 1 91.0542 2.23
  93.0702 C7H9+ 1 93.0699 3.04
  94.065 C6H8N+ 1 94.0651 -1.34
  96.044 C5H6NO+ 1 96.0444 -4.17
  97.0074 C8H+ 1 97.0073 1.38
  100.0756 C5H10NO+ 1 100.0757 -0.6
  105.0697 C8H9+ 1 105.0699 -1.21
  107.0496 C7H7O+ 1 107.0491 4.47
  121.0647 C8H9O+ 1 121.0648 -0.42
  123.0807 C8H11O+ 1 123.0804 2.26
  128.0625 C10H8+ 1 128.0621 3.27
  132.0804 C9H10N+ 1 132.0808 -2.92
  133.0654 C9H9O+ 1 133.0648 4.57
  133.1012 C10H13+ 1 133.1012 -0.05
  143.0857 C11H11+ 1 143.0855 1.56
  146.0728 C10H10O+ 1 146.0726 1.19
  160.1123 C11H14N+ 1 160.1121 1.46
  161.0959 C11H13O+ 1 161.0961 -1.13
  178.1222 C11H16NO+ 1 178.1226 -2.59
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0022 3353.4 8
  53.0385 813.4 1
  53.9975 1393.3 3
  56.0495 9739.1 23
  57.0573 58360 140
  58.0651 416070.6 999
  59.0492 1690.2 4
  91.0544 6412.3 15
  93.0702 1408.2 3
  94.065 881.7 2
  96.044 866.2 2
  97.0074 1106.2 2
  100.0756 5833 14
  105.0697 8348.3 20
  107.0496 903.2 2
  121.0647 27884.2 66
  123.0807 1037.2 2
  128.0625 1242.3 2
  132.0804 1110 2
  133.0654 977.8 2
  133.1012 12517.7 30
  143.0857 3229.1 7
  146.0728 9664 23
  160.1123 1193.6 2
  161.0959 15989.5 38
  178.1222 25856.5 62
//