ACCESSION: MSBNK-NaToxAq-NA001719
RECORD_TITLE: Coniferaldehyde; LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 13
CH$NAME: Coniferaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H10O3
CH$EXACT_MASS: 178.0630
CH$SMILES: COC1=CC(\C=C\C=O)=CC=C1O
CH$IUPAC: InChI=1S/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
CH$LINK: INCHIKEY
DKZBBWMURDFHNE-NSCUHMNNSA-N
CH$LINK: PUBCHEM
CID:5280536
CH$LINK: COMPTOX
DTXSID10174685
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 100 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.281 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 179.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0703
MS$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$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-0006-9600000000-0f0391e59e2911859b33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 -0.15
66.0464 C5H6+ 1 66.0464 0.43
67.0541 C5H7+ 1 67.0542 -1.62
77.0386 C6H5+ 1 77.0386 0.67
78.0467 C6H6+ 1 78.0464 3.46
79.0542 C6H7+ 1 79.0542 0.28
80.0621 C6H8+ 1 80.0621 0.33
82.0413 C5H6O+ 1 82.0413 0.03
89.0386 C7H5+ 1 89.0386 0.19
90.0464 C7H6+ 1 90.0464 0.25
91.0542 C7H7+ 1 91.0542 -0.03
92.0257 C6H4O+ 1 92.0257 0.03
93.0334 C6H5O+ 1 93.0335 -0.53
94.0413 C6H6O+ 1 94.0413 -0.06
95.0491 C6H7O+ 1 95.0491 0.04
102.0463 C8H6+ 1 102.0464 -1.14
103.0543 C8H7+ 1 103.0542 0.28
105.0699 C8H9+ 1 105.0699 0.08
107.0491 C7H7O+ 1 107.0491 -0.01
108.057 C7H8O+ 1 108.057 0.08
109.028 C6H5O2+ 1 109.0284 -3.88
110.0363 C6H6O2+ 1 110.0362 0.88
115.0543 C9H7+ 1 115.0542 0.68
117.0331 C8H5O+ 1 117.0335 -3.62
118.0413 C8H6O+ 1 118.0413 0.04
119.0491 C8H7O+ 1 119.0491 -0.07
121.0284 C7H5O2+ 1 121.0284 -0.05
122.0363 C7H6O2+ 1 122.0362 0.77
131.0494 C9H7O+ 1 131.0491 1.67
133.0649 C9H9O+ 1 133.0648 0.51
135.0441 C8H7O2+ 1 135.0441 0.46
136.0519 C8H8O2+ 1 136.0519 0.24
137.0595 C8H9O2+ 1 137.0597 -1.77
146.0363 C9H6O2+ 1 146.0362 0.31
147.0441 C9H7O2+ 1 147.0441 0.43
161.0601 C10H9O2+ 1 161.0597 2.55
163.0391 C9H7O3+ 1 163.039 0.59
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
65.0386 31194.2 102
66.0464 2033.1 6
67.0541 2038.4 6
77.0386 21690.5 71
78.0467 1302.6 4
79.0542 78030.4 257
80.0621 31774.2 104
82.0413 8118.8 26
89.0386 18311.7 60
90.0464 39482 130
91.0542 303252.6 999
92.0257 5372.4 17
93.0334 2563.9 8
94.0413 18376.6 60
95.0491 6544.5 21
102.0463 2153.1 7
103.0543 18774.1 61
105.0699 7029.4 23
107.0491 88994.1 293
108.057 15703 51
109.028 1285 4
110.0363 5281.3 17
115.0543 6586.6 21
117.0331 1502.6 4
118.0413 81401.3 268
119.0491 53959.8 177
121.0284 3101.2 10
122.0363 4334.6 14
131.0494 2868.4 9
133.0649 4770.6 15
135.0441 30545.8 100
136.0519 51183.3 168
137.0595 1182.7 3
146.0363 43354.5 142
147.0441 9699.9 31
161.0601 1347.7 4
163.0391 2822.7 9
//
