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MassBank Record: MSBNK-Eawag_Additional_Specs-ET180105

SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET180105
RECORD_TITLE: SPI_328.2483_12.0; LC-ESI-QFT; MS2; CE: 75; 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 1801

CH$NAME: SPI_328.2483_12.0
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H33NO4
CH$EXACT_MASS: 327.2410
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 11.9 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 328.2482
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$SPLASH: splash10-0udi-4900000000-3f6212bd03834f29d8e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.92
  55.0543 C4H7+ 1 55.0542 0.42
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0573 C3H7N+ 1 57.0573 -0.36
  57.0698 C4H9+ 1 57.0699 -0.64
  58.0652 C3H8N+ 1 58.0651 0.42
  59.0492 C3H7O+ 1 59.0491 0.83
  67.0542 C5H7+ 1 67.0542 -0.7
  70.065 C4H8N+ 1 70.0651 -2.22
  72.0807 C4H10N+ 1 72.0808 -0.36
  74.06 C3H8NO+ 1 74.06 -0.41
  79.0543 C6H7+ 1 79.0542 1.18
  81.0699 C6H9+ 1 81.0699 -0.33
  84.0808 C5H10N+ 1 84.0808 0.17
  86.0964 C5H12N+ 1 86.0964 -0.07
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0579 C2H8N2O2+ 1 92.058 -1.83
  93.07 C7H9+ 1 93.0699 0.79
  95.0856 C7H11+ 1 95.0855 0.45
  98.0965 C6H12N+ 1 98.0964 0.45
  100.112 C6H14N+ 1 100.1121 -0.66
  102.0913 C5H12NO+ 1 102.0913 -0.89
  116.1071 C6H14NO+ 1 116.107 1.03
  123.1168 C9H15+ 1 123.1168 -0.3
  126.1276 C8H16N+ 1 126.1277 -0.68
  128.1433 C8H18N+ 1 128.1434 -0.28
  144.1383 C8H18NO+ 1 144.1383 -0.14
  167.0728 C12H9N+ 1 167.073 -0.66
  169.0841 C7H11N3O2+ 1 169.0846 -2.77
  196.112 C14H14N+ 1 196.1121 -0.49
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0022 69974.3 2
  55.0543 29315.4 1
  56.0495 357970.3 13
  57.0573 26004 1
  57.0698 72669.6 2
  58.0652 5869637.5 227
  59.0492 89433.7 3
  67.0542 157112 6
  70.065 82678.1 3
  72.0807 9401174 364
  74.06 40120.9 1
  79.0543 56139 2
  81.0699 308334.7 11
  84.0808 901570.4 34
  86.0964 336510.2 13
  91.0542 109325 4
  92.0579 61881.1 2
  93.07 34002.3 1
  95.0856 33411 1
  98.0965 174453.4 6
  100.112 25784390 999
  102.0913 1085825.9 42
  116.1071 75134 2
  123.1168 73681.1 2
  126.1276 334451.7 12
  128.1433 45280.5 1
  144.1383 5935345.5 229
  167.0728 242507.2 9
  168.0781 510048.5938 19
  169.0841 549246.6 21
  196.112 207947 8
//

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